Institute of Organic Chemistry

List of Publications

Scientific Journals and Book Chapters

2019

140. Polyacenes and diffuse interstellar bands.

Omont, A.; Bettinger, H. F.; Tönshoff, C. A&A 2019, 625, A41.

139. Superelectrophilicity of 1,2-Azaborine: Formation of Xenon and Carbon Monoxide Adducts.

Edel, K.; Ishibashi, J. S. A.; Liu S.-Y.; Bettinger, H. F. Angew. Chem. Int. Ed. 2019, 58, 4061-4064.

138. Diels-Alder Addukt Formation at Solid Interfaces between Fullerenes and Acenes.

Breuer, T.; Geiger, T.; Bettinger, H. F.; Witte, G. J. Phys.: Condens. Matter 2019, 31, 034003.

2018

137. Thermal dehydrochlorination in the 4-fluoroaniline-trichloroborane system: Identification of reactive intermediates involved in the formation of B,B',B''-trichloro-N,N',N''-tri((4-fluoro)phenyl)borazine.

Hahn, J.; Krieg, M.; Keck, C.; Maichle-Mössmer, C.; Fink, R. F.; Bettinger, H. F. Dalton Trans. 2018, 47, 17304-17316.

136. Synthesis and Ring Strain of a Benzoborirene-N-Heterocyclic Carbene Adduct.

Hahn, J.; Keck, C.; Maichle-Mössmer, C.; von Grotthuss, E.; Ruth, P. N.; Paesch, A.; Stalke, D.; Bettinger, H. F. Chem. Eur. J. 2018, 24, 18634-18637.

135. Electronic Structure of Hexacene and Interface Properties on Au(110).

Grüninger, P.; Polek, M.; Ivanović, M.; Balle, D.; Karstens, R.; Nagel, P.; Merz, M.; Schuppler, S.; Ovsyannikov, R.; Bettinger, H. F.; Peisert, H.; Chassé, T. J. Phys. Chem. C 2018, 122, 19491–19498.

134. Evolution of the Optical Gap in the Acene Series: Undecacene.

Shen, B.; Tatchen, J.; Sanchez-Garcia, E.; Bettinger, H. F. Angew. Chem. Int. Ed. 2018, 57, 10506-10509.

133. Resolving intramolecular-distortion changes induced by the partial fluorination of pentacene adsorbed on Cu(111).

Franco-Cañellas, A.; Wang, Q.; Broch, K.; Shen, B.; Gerlach, A.; Bettinger, H. F.; Duhm, S.; Schreiber F. Phys. Rev. Materials 2018, 2, 044002.

132. Bridging the Gap between Pentacene and Perfluoropentacene: Synthesis and Characterization of 2,3,9,10-Tetrafluoropentacene in the Neutral, Cationic and Dicationic State.

Shen, B.; Geiger, T.; Einholz, R.; Reicherter, F.; Schundelmeier, S.; Maichle-Mössmer, C.; Speiser, B.; Bettinger, H. F. J. Org. Chem. 2018, 83, 3149–3158.

131. The Dewar isomer of 1,2-dihydro-1,2-azaborinines: Isolation, fragmentation, and energy storage.

Edel, K.; Yang, X.; Ishibashi, J. S. A.; Lamm, A. N.; Maichle-Mössmer, C.; Giustra, Z. X.; Liu, S.-Y.; Bettinger, H. F. Angew. Chem. Int. Ed. 2018, 57, 5296-5300.

130. Borenium and Boronium Ions of 5,6-Dihydro-dibenzo[c,e][1,2]azaborinines and the Reaction with Non-Nucleophilic Base: Trapping of a Dimer and a Trimer of BN-Phenanthryne by 4,4’-di-tert-butyl-2,2’-bipyridine.

Hahn, J; Biswas, S.; Maichle-Mössmer, C.; Schrenk, C.; Schnepf, A; Bettinger, H. F. Pure Appl. Chem. 2018, 90, 711-722.

129. Computational Study of the Isomerization of Borirane.

Krasowska, M.; Bettinger, H. F. J. Org. Chem. 2018, 121, 1804-1809.

2017

128. Can HCCH/HBNH break B=N/C=C bonds of single-wall BN/carbon nanotubes at their surface?

Kar, T.; Grüninger, P.; Scheiner, S.; Bettinger, H. F.; Roy, A. J. Phys. Chem. C 2017, 121, 26044-26053.

127. BN-Doping and the Photochemistry of Polyaromatic Hydrocarbons: Photocyclization of Hexaphenyl Benzene and Hexaphenyl Borazine.

Snyder, J. A.; Grüninger, P.; Bettinger, H. F.; Bragg, A. E. J. Phys. Chem. A 2017, 121, 8359-8367.

126. Photoreaction of Phenylborylene with Dinitrogen and Carbon Monoxide.

Edel, K.; Krieg, M.; Grote, D.; Bettinger, H. F. J. Am. Chem. Soc. 2017, 139, 15151-15159.

125. On-surface Synthesis of Heptacene and its Interaction with a Metal Surface.

Zugermeier, M.; Gruber, M.; Schmid, M.; Klein, B. P.; Ruppenthal, L.; Müller, P.; Einholz, R.; Hieringer, W.; Berndt, R.; Bettinger, H. F.; Gottfried, J. M. Nanoscale 2017, 9, 12461-12469.

124. Synthesis and Characterization of a Boron-Nitrogen-Boron Zig-Zag Edged Benzo[fg]tetracene Motif.

Fingerle, M. ; Maichle-Mössmer, C.; Schundelmeier, S.; Speiser, B.; Bettinger, H. F.; Org. Lett. 2017, 19, 4428-4431.

123. Excited-State Deactivation Pathways and the Photocyclization of BN-Doped Polyaromatics.

Snyder, J. A.; Grüninger, P.; Bettinger, H. F.; Bragg, A. E. J. Phys. Chem. A 2017, 121, 5136–5146.

122. (Electro)chemical Oxidation of 6,13-Bis(tri(isopropyl)silylethynyl)pentacene to its Radical Cation and Dication.

Schundelmeier, S.; Speiser, B.; Bettinger, H. F.; Einholz, R. Chem. Phys. Chem. 2017, 18, 2266-2278.

121. Cyano-Functional Group as an Anchoring Tool for Organic Small Molecules on Gold.

Dobler, C.; Tönshoff, C.; Bettinger, H. F.; Chassé, T.; Casu, M. B. J. Phys. Chem. C 2017, 121, 13660–13665.

120. 6,6',11,11'-Tetra(triisopropylsilyl)ethynyl)-anti-[2.2](1,4)tetracenophane: A Covalently Coupled Tetracene Dimer and its Structural, Electrochemical, and Photophysical Characterization.

Bettinger, H. F.; Einholz, R.; Göttler, A.; Junge, M.; Sättele, M.-S.; Schnepf, A.; Schrenk, C.; Schundelmeier, S.; Speiser, B. Org. Chem. Front. 2017, 4, 853-860.

119. Heptacene: Characterization in Solution, in the Solid State and in Films.

Einholz, R.; Fang, T.; Berger, R.; Grüninger, P.; Früh, A.; Chassé, T.; Fink, R. F.; Bettinger, H. F. J. Am. Chem. Soc. 2017, 139, 4435-4442.

2016

118. Electronically Excited States of Borylenes.

Krasowska, M.; Edelmann, M.; Bettinger, H. F. J. Phys. Chem. A 2016, 120, 6332-6341.

117. A Quasi-Free-Standing Single Layer of a B3N3-Doped Nanographene Molecule Deposited on Au(111) Single Crystals.

Ciccullo, F.; Calzolari, A.; Pis, I.; Savu, S.-A.; Krieg, M.; Bettinger, H. F.; Magnano, E.; Chassé, T.; Casu, M. B. J. Phys. Chem. C 2016, 120, 17645-17651.

116. Ring Enlargement of Three-Membered Boron Heterocycles upon Reaction with Organic π Systems: Implications for the Trapping of Borylenes.

Krasowska, M.; Bettinger, H. F. Chem. Eur. J. 2016, 22, 10661-10670.

115. Electronically Excited States of Higher Acences up to Nonacence: A Density Functional Theory/Multireference Configuration Interaction Study.

Bettinger, H. F.; Tönshoff, C.; Doerr, M.; Sánchez-García, E. J. Chem. Theory Comp. 2016, 12, 305-312.

114. Isomerization and fragmentation pathways of 1,2-azaborine.

Edel, K.; Fink R. F.; Bettinger, H. F. J. Comput. Chem. 2016, 37, 110-116.

2015

113. Intercorrelation of Electronic, Structural, and Morphological Properties of 2,3,9,10-Tetrafluoropentacene.

Savu, S.-A.; Sonström, A.; Bula, R.; Bettinger, H. F.; Chassé, T.; Casu, M. B. ACS Appl. Mater. Interfaces 2015, 7, 19774-19780.

112. On-Surface Synthesis of BN-Substituted Heteroaromatic Networks.

Sanchez-Sanchez, C.; Brüller, S.; Sadchev, H.; Müllen, K.; Müller, M.; Bettinger, H. F.; Nicolai, A.; Meunier, V; Talirz, L.,
Fasel, R.; Ruffieux, P. ACS Nano 2015, 9, 9228–9235.

111. A nitrogen-based catalyzed generation of organotin(II) hydride from an organotin trihydride under dihydrogen elimination.

Sindlinger, C. P.; Stasch A.; Bettinger, H. F.; Wesemann, L. Chem. Sci. 2015, 6, 4737-4751.

110. Fingerprint of Fractional Charge Transfer at the Metal/Organic Interface.

Savu, S.-A.; Biddau, G.; Pardini, L.; Bula, R.; Bettinger, H. F.; Draxl, C.; Chassé, T.; Casu, M. B. J. Phys. Chem. C, 2015, 119, 12538-12544.

109. 1,2-Azaborine, the BN Derivative of ortho-Benzyne.

Edel, K.; Brough, S.; Lamm, A. N.; Liu, S.-Y.; Bettinger, H. F. Angew. Chem. Int. Ed. 2015, 54, 7819-7822.

108. Construction of an Internally B3N3-Doped Nanographene Molecule.

Krieg, M.; Reicherter F.; Haiss, P.; Stöbele, M.; Eichele, K.; Treanor, M.-J.; Schaub, R.; Bettinger, H. F. Angew. Chem. Int. Ed. 2015, 54, 8284-8286.

107. The Longest Acenes.

Bettinger, H. F.; Tönshoff, C., Chem. Rec. 2015, 15, 364-369.

106. Pathways for the Cyclotetramerization of Dibenz[c,e][1,2]azaborine, a BN-Phenanthryne.

Bettinger H. F.; Müller, M., J. Phys. Org. Chem. 2015, 28, 97-103.

2014

105. Die Strukturchemie der 2-Chalkogeno-1,3,4,5-tetraisopropylimidazoline.

Göhner, M.; Eichele, K. ; Bettinger, H. F.; Herrmann, F.; Kuhn, N.; Ströbele, M. Z. Naturforsch. 2014, 69b, 1384-1394.

104. Beyond Pentacenes: Synthesis and Properties of Higher Acenes.

Tönshoff, C.; Bettinger, H. F. Top. Curr. Chem. 2014, 349, 1-30.

103. Computational study of van der Waals complexes between borylenes and hydrocarbons.

Krasowska, M.; Bettinger, H. F. Chem. Eur. J. 2014, 20, 12858-12683.

102. BN-Phenanthryne: Cyclotetramerization of an 1,2-Azaborine Derivative.

Müller, M.; Maichle-Mössmer, C.; Bettinger, H. F. Angew. Chem. Int. Ed. 2014, 53, 9380-9383.

101. Boron-nitrogen substituted perylene obtained through photocyclisation.

Müller, M.; Maichle-Mössmer, C.; Bettinger, H. F. Chem. Commun. 2014, 50, 7821-7823.

100. Development of Metal Cyanurates: The example of Barium Cyanurate (BCY)

Kalmutzki, M.; Ströbele, M.; Bettinger, H. F., Meyer, H.-J. Eur. J. Inorg. Chem. 2014, 15, 2536-2543.

99. Boryl Azides in 1,3 Dipolar Cycloadditions.

Müller, M.; Maichle-Mössmer, C.; Bettinger, H. F. J. Org. Chem. 2014, 79, 5478-5483.

2013

98. C-H Functionalization of tetramethylsilane employing a borylnitrene.

Müller, M.; Maichle-Mössmer, C.; Bettinger, H. F. Chem.Comm. 2013, 49, 11773-11775.

97. Dispersion-Driven Conformational Isomerism in σ-Bonded Dimers of Larger Acenes.

Ehrlich, S.; Bettinger, H. F.; Grimme, S. Angew. Chem. Int. Ed. 2013, 52, 10892-10895.

96. Anti-[2.2](1,4)pentacenophane: A covalently coupled pentacene dimer.

Bula, R.; Fingerle, M.; Ruff, A.; Speiser, B.; Maichle-Mössmer, C.; Bettinger, H. F. Angew. Chem. Int. Ed. 2013, 52, 11647-11650.

95. Heptacene: Increased Persistance of an (4n+2) pi-Electron Polycyclic Aromatic Hydrocarbon by Oxidation to the (4n) pi-Electron Dication.

Einholz, R.; Bettinger, H. F. Angew. Chem. Int. Ed. 2013, 52, 9818-9820.

94. Is There B-N Bond Length Alternation in 1,2:3,4:5,6-tris(biphenylylene)borazines?

Müller, M.; Maichle-Mössmer, C.; Sirsch, P.; Bettinger, H. F. ChemPlusChem 2013, 78, 988-994.

93. Pentacene-based nanorods on Au(111) single crystals: Charge transfer, diffusion and step-edge barriers.

Savu, S.-A.; Abb, S.; Schundelmeier, S.; Saathoff, J. D.; Stevenson, J. M.; Tönshoff, C.; Bettinger, H. F.; Clancy, P.; Casu, M. B.; Chasse, T. Nano Res. 2013, 6, 449-459.

92. The Lewis acidity of the BO triple bond in methyl(oxo)borane.

Bettinger, H. F.; Brough, S. A.; Grunenberg, J.; Z. Anorg. Allg. Chem. 2013, 639, 1199-1204.

91. Ring opening of 2-aza-3-borabicyclo[2.2.0]hex-5-ene, the Dewar form of 1,2-dihydro-1,2-azaborine: stepwise versus concerted mechanisms.

Bettinger, H. F.; Hauler, O.; Beilstein J. Org. Chem. 2013, 9, 761–766.

90. Mechanisms for the Formation of Acenes from α‑Diketones by Bisdecarbonylation.

Bettinger H.F.; Mondal R.; Krasowska M.; Neckers D.C. J. Org. Chem. 2013, 78, 1851-1857.

2012

89. Unusual Low-Vibrational C=O Mode of COOH Can Distinguish between Carboxylated Zigzag and Armchair Single-Wall Carbon Nanotubes.

Kar T.; Scheiner S.; Roy A.K.; Bettinger H.F. J. Phys. Chem. C 2012, 116, 26072-26083.

88. Reactivity of Borylenes toward Ethyne, Ethene, and Methane.

Krasowska M.; Bettinger H.F. J. Am. Chem. Soc. 2012, 134, 17094-17103.

87. Photoisomerization of 1,2-Dihydro-1,2-Azaborine – A Matrix Isolation Study.

Brough S.; Lamm A.; Liu S.-Y.; Bettinger H.F. Angew. Chem. Int. Ed. 2012, 51, 10880-10883.

86. An inorganic propellane with central B–B bond.

Pospiech, S.; Brough, S.; Bolte, M.; Lerner, H.-W.; Bettinger, H. F. Wagner M. Chem. Commun. 2012, 48, 5886-5888.

85. The Overcrowded Borazine Derivative of Hexabenzotriphenylene via Dehydrohalogenation.

Biswas, S.; Müller, M.; Eichele, K.; Maichle-Mössmer, C.; Ruff, A.; Speiser, B.; Bettinger, H.F. Eur. J. Org. Chem. 2012, 24, 4634-4639.

84. C–H Bond Amination by Photochemically Generated Transient Borylnitrenes.

Filthaus, M.; Schwertmann, L.; Neuhaus, P.; Seidel, R.; Oppel, I. M.; Bettinger, H. F. Organometallics 2012, 31, 3894-3903.

83. Nanoscale assembly, morphology and screening effects in nanorods of newly synthesized
substituted pentacenes.

Savu, S.-A.; Casu, M.B.; Schundelmeier, S.; Abb, S.; Tönshoff, C.; Bettinger, H. F., Chassé Th. RSC Adv. 2012, 2, 5112-5118.

82. Rearrangement from the heteroantiaromatic borole to the heteroaromatic azaborine motif.

Biswas, S.; Maichle-Mössmer, C.; Bettinger, H. F. Chem. Commun. 2012, 48, 4564-4566.

81. Thermal Generation of Pentacenes from Soluble 6,13-Dihydro-6,13-ethenopentacene Precursors by a Diels-Alder-retro-Diels-Alder Sequence with 3,6-Disubstituted Tetrazines.

Bula, R.; Oppel, I. M.; Bettinger, H. F. J. Org. Chem. 2012, 77, 3538–3542.

80. B3N3 Borazine Substitution in Hexa-peri-hexabenzocoronene: Computational Analysis and Scholl Reaction of Hexaphenylborazine.

Tönshoff, C.; Müller, M.; Kar, T.; Latteyer, F.; Chassé, T.; Eichele, K.; Bettinger, H. F. Chem. Phys. Chem. 2012, 13, 1173-1181.

79.The Influence of Terminal Push-Pull Substitution on the Electronic Structure and Optical Properties of Pentacenes.

Tönshoff, C.; Bettinger, H. F. Chem. Eur. J. 2012, 18, 1789-1799.

2011

78. Noble Gas Atoms as Electron Donors: Is the Stabilization of Strongly Electrophilic Borylnitrenes Feasible?

Bettinger, H. F.; Bornemann, H. Z. Anorg. Allg. Chem. 2011, 637, 2169-2174.

2010

77. IR Characterization of Tip-Functionalized Single-Wall Carbon Nanotubes.

Kar, T.; Scheiner, S.; Patnaik, S. S.; Bettinger, H. F.; Roy, A. K. J. Phys. Chem. C 2010, 114, 20955–20961.

76. Borylnitrenes: Electrophilic Reactive Intermediates with High Reactivity Towards C-H Bonds.

Bettinger, H. F.; Filthaus, M. Org. Biomol. Chem. 2010, 8, 5477-5482.

75. Synthesis and Structural Characterization of 9-Azido-9-borafluorene: Monomer and Cyclotrimer of a Borole Azide.

Biswas, S.; Oppel, I. M.; Bettinger, H. F. Inorg. Chem. 2010, 49, 4499-4506.

74. Photogeneration of Octacene and Nonacene.

Tönshoff, C.; Bettinger, H. F. Angew. Chem. 2010, 122, 4219-4222; Angew. Chem. Int. Ed. 2010, 49, 4125-4128.

73. Electronic Structure of Higher Acenes and Polyacene: The Perspective Developed by Theoretical Analyses.

Bettinger, H. F. Pure. Appl. Chem. 2010, 82, 905-915.

72. The Oxyallyl Diradical: Observation of the Singlet and Triplet State by Negative Ion Photoelectron Spectroscopy.

Bettinger, H. F. Angew. Chem. 2010, 122, 680-682; Angew. Chem. Int. Ed. 2010, 49, 670-671.

2009

71. Synthesis, Stability, and Photochemistry of Pentacene, Hexacene, and Heptacene: A Matrix Isolation Study.

Mondal, R.; Tönshoff, C.; Khon, D.; Neckers, D. C.; Bettinger, H. F. J. Am. Chem. Soc. 2009, 131, 14281-14289.

70. The Borazine and Benzene Homo- and Heterodimers.

Bettinger, H. F.; Kar, T., Sánchez-García, E. J. Phys. Chem. A 2009, 113, 3353-3359.

69. Insertion into Dihydrogen Employing the Nitrogen Centre of a Borylnitrene.

Bettinger, H. F.; Filthaus, M.; Neuhaus, P. Chem. Commun. 2009, 2186-2188.

2008

68. Noncovalent π-π Stacking and CH-π Interaction of Aromatics on the Surface of Single-Wall Carbon Nanotubes (SWNTs) - A MP2 Study.

Kar, T.; Bettinger, H. F.; Scheiner, S.; Roy, A. J. Phys. Chem. C 2008, 112, 20070-20075.

67. The Shapiro Reaction of Barrelene Derivatives: The Influence of Annelation on Acene Formation.

Bettinger, H. F.; Mondal, R.; Tönshoff, C. Org. Biomol. Chem. 2008, 6, 3000-3004.

66. Metal-Free Conversion of Methane and Cycloalkanes to Amines or Amides Employing a Borylnitrene.

Bettinger, H. F.; Filthaus, M.; Bornemann, H.; Oppel, I. M. Angew. Chem. Int. Ed. 2008, 47, 4744-4747.

65. Supramolecular structures and spontaneous resolution: the case of ortho substituted phenylboronic acids.

Filthaus, M.; Oppel, I. M.; Bettinger, H. F. Org. Biomol. Chem. 2008, 6, 1201-1207.

64. A Reinvestigation of the Gas Phase Reaction of Boron Atoms, 11B(2Pj)/10B(2Pj) with Acetylene, C2H2(X1Σg+).

Zhang, F.; Gu, X.; Kaiser, R. I.; Bettinger, H. F. Chem. Phys. Lett. 2008, 450, 178-185.

2007

63. Open-Shell Singlet Character of Cyclacenes and Short Zigzag Nanotubes.

Chen, Z.; Jiang, D.; Lu, X.; Bettinger, H. F.; Dai, S.; Schleyer, P. v. R.; Houk, K. N. Org. Lett. 2007, 9, 5449-5452.

62. Stable Photoinduced Charge Separation in Heptacene.

Bettinger, H. F.; Neckers, D. C.; Mondal, R. Chem. Commun. 2007, 2509-2511.

61. Halogen-Metal Exchange in 1,2-Dibromobenzene and the possible Intermediacy of 1,2-Dilithiobenzene.

Bettinger, H. F.; Filthaus, M. J. Org. Chem. 2007, 72, 9750-9752.

60. Reversible Formation of Organyl(oxo)boranes RBO (R = C6H5, CH3) from Boroxins: A Matrix Isolation Study.

Bettinger, H. F. Organometallics 2007, 26, 6263-6267.

59. BN-Analogues of Vinylidene Transition Metal Complexes: The Borylnitrene Isomer

Bettinger, H. F. Inorg. Chem. 2007, 46, 5188-5195.

58. The Anions B24H233 and B36H344 from the Thermal Protolysis of B12H122–.

Paetzold, P.; Bettinger, H. F.; Volkov, O. Z. Anorg. Allg. Chem. 2007, 633, 846-650.

57. Dehydrophenylnitrenes: Matrix Isolation and Photochemical Rearrangements.

Sander, W.; Winkler, M.; Cakir, B.; Grote, D.; Bettinger, H. F. J. Org. Chem. 2007, 72, 715-724.

56. Investigation of Thermal Decomposition of the Titanium MOCVD Precursor [Ti(OiPr)2(thd)2], Employing Matrix Isolation-FTIR Technique.

Bhakta, R.; Bettinger, H. F.; Devi, A. Electro. Chem. Soc. Trans.2007, 2, 89-104.

2006

55. Donor Stabilized Borylnitrene: A Highly Reactive BN Analogue of Vinylidene.

Bettinger, H. F.; Bornemann, H. J. Am. Chem. Soc. 2006, 128, 11128-11134.

54. Dinitrogen Extrusion from Diazidophenylborane: Computational Analysis of C6H5BNx (x = 6, 4, 2) Isomers.

Bettinger, H. F. J. Organomet. Chem. 2006, 691, 4480-4485.

53. Addition of Dichlorocarbene to the Sidewalls of Single-Walled Carbon Nanotubes.

Bettinger, H. F. Chem. Eur. J. 2006, 12, 4372-4379.

52. Phenylborylene: Direct Spectroscopic Characterization in Inert Gas Matrices.

Bettinger, H. F. J. Am. Chem. Soc. 2006, 128, 2534-2535.

2005

51. Thermolysis of Fluorinated Single-Walled Carbon Nanotubes: Identification of Gaseous Decomposition Products by Matrix Isolation Infrared Spectroscopy.

Bettinger, H. F.; Peng, H. J. Phys. Chem. B 2005, 109, 23218-23224.

50. Generation of Iodobenzoborirene, a Boraaromatic Cyclopropabenzene Derivative.

Bettinger, H. F. Chem. Commun. 2005, 2756-2757.

49. The Reactivity of Defects at the Sidewalls of Single-Walled Carbon Nanotubes: The Stone-Wales Defect.

Bettinger, H. F. J. Phys. Chem. B 2005, 109, 6922-6924.

48. How good is Fluorine as a Hydrogen Bond Acceptor in Fluorinated Single-Walled Carbon Nanotubes?

Bettinger, H. F. Chem. Phys. Chem. 2005, 6, 1169-1174.

2004

47. MOCVD of TiO2 thin films and studies on the nature of molecular mechanisms involved in the decomposition of [Ti(OPri)2(tbaoac)2]

Bhakta, R.; Thomas, R.; Hipler, F.; Bettinger, H. F.; Müller, J.; Ehrhart, P.; Devi, A. J. Mater. Chem. 2004, 14, 3231-3238.

46. Reaction of Benzene and Boron Atom: Mechanism of Formation of Benzoborirene and Hydrogen Atom

Bettinger, H. F.; Kaiser, R. I. J. Phys. Chem. A 2004, 108, 4576-4586.

45. Structural models of fluorine graphite intercalation compounds from density functional theory.

Bettinger, H. F.; Kudin, K. N.; Scuseria, G. E. J. Phys. Chem. A 2004, 108, 3016-3018.

44. Effects of finite carbon nanotube length on the sidewall addition of fluorine atom and methylene.

Bettinger, H. F. Org. Lett. 2004, 6, 731-734.

2003

43. Experimental and Computational Investigations of the Properties of Fluorinated Single-Walled Carbon Nanotubes.

Bettinger, H. F. Chem. Phys. Chem. 2003, 4, 1283-1289.

42. Thermodynamics of Yield in Boron Nitride Nanotubes.

Dumitrica, T.; Bettinger, H. F.; Scuseria, G. E.; Yakobson, B. I. Phys. Rev. B. 2003, 68, 085412.

41. Dehydrophenylnitrenes: Quartet vs. Doublet States.

Bettinger, H. F.; Sander, W. J. Am. Chem. Soc. 2003, 125, 9726-9733.

40. Elementary reaction of the phenyl radical, C6H5, with C3H4 isomers, and of benzene, C6H6, with atomic carbon in extraterrestrial environments.

Kaiser, R. I.; Vereecken, L.; Peeters, J.; Bettinger, H. F.; Schleyer, P. v. R.; Schaefer, H. F. Astron. Astrophys. 2003, 406, 385-391.

39. Towards Graphite: Magnetic Properties of Large Polybenzenoid Hydrocarbons.

Moran, D.; Stahl, F.; Bettinger, H. F.; Schaefer, H. F.; Schleyer, P. v. R. J. Am. Chem. Soc. 2003, 125, 6746-6752.

38. Scratching the Surface of Buckminsterfullerene: The Barriers for Stone-Wales Transformation through Symmetric and Asymmetric Transition States.

Bettinger, H. F.; Yakobson, B. I.; Scuseria, G. E., J. Am. Chem. Soc. 2003, 125, 5572-5580.

37. Oxidation of Matrix-isolated Silylenes

Sander, W.; Bettinger, H. F.; Bornemann, H.; Trommer, M.; Zielinski, M. in: Silicon Chemistry, Jutzi, P.; Schubert, U., Ed.; Wiley-VCH: Weinheim 2003. p. 58-70.

2002

36. Pathways for the Thermal Decomposition of C60H2.

Bettinger, H. F.; Rabuck, A. D.; Scuseria, G. E.; Wang, N.-X.; Litosh, V. A.; Saini, R. K.; Billups, W. E. Chem. Phys. Lett. 2002, 360, 509-514.

35. Reactions of Chemically Activated C9H9 Species I: The Product Distribution of the Reaction of Phenyl Radicals with Propyne.

Vereecken, L.; Bettinger, H. F.; Peeters J. Phys. Chem. Chem. Phys. 2002, 4, 2019-2027.

34. Gas Phase Detection of the Elusive Benzoborirene Molecule.

Kaiser, R. I.; Bettinger, H. F. Angew. Chem. 2002, 114, 2456.

33. Reaction of Phenyl Radicals with Propyne.

Vereecken, L.; Peeters, J.; Bettinger, H. F.; Kaiser, R. I.; Schleyer, P. v. R.; Schaefer, H. F. J. Am. Chem. Soc. 2002, 124, 2781-2789.

32. Ring, Chain, and Cluster Compounds in the Cl-Ga-N-H system and their role in GaN ClVPE.

Timoshkin, A. Y.; Bettinger, H. F.; Schaefer, H. F. Inorg. Chem. 2002, 41, 738-747.

31. A combined crossed beam, ab initio, and RRKM investigation of reaction of carbon species with aromatic molecules I: benzene, C6H6(X1A1g) and d6-benzene, C6D6(X1A1g)

I. Hahndorf, Y. T. Lee, R. I. Kaiser, L. Vereecken, J. Peeters, H. F. Bettinger, P. R. Schreiner, P. v. R. Schleyer, W. D. Allen; H. F. Schaefer J. Chem. Phys. 2002, 116, 3248-3262.

30. Mechanically induced defects and strength of BN nanotubes.

Bettinger, H. F.; Dumitrica, T.; Scuseria, G. E.; Yakobson, B. I. Phys. Rev. B. 2002, 65, 041406.

2001

29. The Thermochemistry of Fluorinated Single Wall Carbon Nanotubes.

Bettinger, H. F.; Kudin, K. N.; Scuseria, G. E. J. Am. Chem. Soc. 2001, 123, 12849-12856.

28. Formation, Isolation, Spectroscopic Properties and Calculated Properties of Some Isomers of C60H36.

Nossal, J.; Saini, R. K.; Sadana, A. K.; Bettinger, H. F.; Alemany, L. B.; Scuseria, G. E.; Billups, W. E.; Saunders, M.; Kong, A.; Weisemann, R. J. Am. Chem. Soc. 2001, 123, 8482-8495.

27. Reactions of 2,5-Cyclohexadienylidenes Investigated by Direct Spectroscopic Methods.

Sander, W.; Bettinger, H. F. In: Advances in Carbene Chemistry, Vol. 3, Brinker, U. H. (Ed.), Elsevier, Amsterdam, 2001, pp. 159-203.

26. DFT Modeling of Chemical Vapor Deposition of GaN from Organogallium Precursors. II. Structures of the Oligomers and Thermodynamics of the Association Processes.

Timoshkin, A. Y.; Bettinger, H. F.; Schaefer, H. F. J. Phys. Chem. A, 2001, 105, 3249-3258.

25. DFT Modeling of Chemical Vapor Deposition of GaN from Organogallium Precursors. I. Thermodynamics of the Elimination Reactions.

Timoshkin, A. Y.; Bettinger, H. F.; Schaefer, H. F. J. Phys. Chem. A, 2001, 105, 3240-3248.

24. The reaction of the Ethynyl Radical, C2H, with Methylacetylene, CH3CCH, under single collision conditions: Implications for Astrochemistry.

Stahl, F.; Schleyer, P. v. R.; Bettinger, H. F.; Kaiser, R. I.; Lee, Y. T.; Schaefer, H. F. J. Chem. Phys. 2001, 114, 3476.

23. A Theoretical Approach to the Single Source Precursor Concept: Quantum Chemial Modeling of Gas Phase Reactions.

Timoshkin, A. Y.; Bettinger, H. F.; Schaefer, H. F. J. Cryst. Growth 2001, 222, 170-182.

22. Fluorinated (10,10) and (18,0) Single-Wall Carbon Nanotubes

Kudin, K. N.; Bettinger, H. F.; Scuseria, G. E. Phys. Rev. B. 2001, 63, 045413.

2000

21. Neutral-Neutral Reactions in the Interstellar Medium III: Formation of Nitriles via Reactions of Cyano Radicals, CN(X2S+), with Unsaturated Hydrocarbons.

Balucani, N.; Asvany, O.; Huang, L. C. L.; Lee, Y. T.; Kaiser, R. I.; Osamura, Y.; Bettinger, H. F. Astrophys. J. 2000, 545, 892-906.

20. The Infra Red Spectrum of the Two Major Isomers of [84]Fullerene, C84

Bettinger, H. F.; Scuseria, G. E. Chem. Phys. Lett. 2000, 332, 35-42.

19. The reaction of benzene with ground state carbon atoms, C(3Pj)

Bettinger, H. F.; Schleyer, P. v. R.; Schreiner, P. R.; Schaefer, H. F.; Kaiser, R. I.; Lee, Y. T. J. Chem. Phys. 2000, 113, 4250-4264.

18. Crossed beam reaction of phenyl radicals with unsaturated hydrocarbon molecules. I. Chemical dynamics of phenylmethylacetylene (C6H5CCCH3; X1A') formation from the reaction of C6H5(X2A1) with methylacetylene, CH3CCH(X1A1)

Kaiser, R. I.; Asvany, O.; Lee, Y. T.; Bettinger, H. F.; Schleyer, P. v. R.; Schaefer, H. F. J. Chem. Phys. 2000, 112, 4994-5001.

1999

17. Crossed beam reaction of cyano radicals with hydrocarbon molecules II: Chemical dynamics of 1-cyano-1-methylallene (CNCH3CCCH2; X1A’) formation from the reaction of CN(X2S+) with dimethylacetylene, CH3CCCH3 (X1A1’)

Balucani, N.; Asvany, O.; Chang, A. H. H.; Lin, S. H.; Lee, Y. T.; Kaiser, R. I.; Bettinger, H. F.; Schleyer, P. v. R.; Schaefer, H. F. J. Chem. Phys. 1999, 111, 7472-7479.

16. Crossed-beam reaction of cyano radicals with hydrocarbon molecules I: Chemical dynamics of cyanobenzene (C6H5CN; X1A1) and perdeutero cyanobenzene (C6D5CN; X1A1) formation from the reaction of CN(X2S+) with benzene, C6H6 (X1A1g), and d6-benzene, C6D6(X1A1g)

Balucani, N.; Asvany, O.; Chang, A. H. H.; Lin, S. H.; Lee, Y. T.; Kaiser, R. I.; Bettinger, H. F.; Schleyer, P. v. R.; Schaefer, H. F. J. Chem. Phys. 1999, 111, 7457-7471.

15. The Thermodynamic Stabilities of Tricyclic Tetraene C12H12 Hydrocarbons

Bettinger, H. F.; Pak, C.; Xie, Y.; Schaefer, H. F.; Schleyer, P. v. R. J. Chem. Soc., Perkin Trans. 2 1999, 2377-2381.

14. Structural Isomerization of Cyclopropane: A New Mechanism through Propylidene

Bettinger, H. F.; Rienstra-Kiracofe, J. C.; Hoffman, B. C.; Schaefer, H. F.; Baldwin, J. E.; Schleyer, P. v. R. Chem. Comm. 1999, 1515-1516.

13. The Role of the Terminal Atoms in the Donor – Acceptor Complexes MX3–D between Group 13 (Al, Ga, and In) Halides (F, Cl, Br, and I) and Group 15 (N, P, and As) Hydrides and Halides

Timoshkin, A. Y.; Suvorov, A. V.; Bettinger, H. F.; Schaefer, H. F. J. Am. Chem. Soc. 1999, 121, 5687-5699.

12. Aza[10]annulene: Next higher aromatic homologue of pyridine.

Bettinger, H. F.; Sulzbach, H. M.; Schleyer, P. v. R.; Schaefer, H. F. J. Org. Chem. 1999, 64, 3278-3280.

11. Crossed beams reaction of atomic carbon, C(3Pj), with d6-benzene, C6D6(X1A1g): Observation of the perdeutero-1,2-didehydrocycloheptatrienyl radical C7H5 (X2B2)

Kaiser, R. I.; Hahndorf, I.; Huang, L. C. L.; Lee, Y. T.; Bettinger, H. F.; Schleyer, P. v. R.; Schreiner, P. R.; Schaefer, H. F. J. Chem. Phys. 1999, 110, 6091-6094.

10. Tetradehydrobenzenes: Singlet-Triplet Energy Separations and Vibrational Frequencies

Bettinger, H. F.; Schleyer, P. v. R.; Schaefer, H. F. J. Am. Chem. Soc. 1999, 121, 2829-2835.

1998

9. NF5 – Viable or Not?

Bettinger, H. F.; Schleyer, P. v. R.; Schaefer, H. F. J. Am. Chem. Soc. 1998, 120, 11439.

8. Rearrangements on the C6H6 Potential Energy Surface and the Topomerization of Benzene

Bettinger, H. F.; Schreiner, P. R.; Schleyer, P. v. R.; Schaefer, H. F. J. Am. Chem. Soc. 1998, 120, 5741-5750.

7. Tetraphenyldihydrocyclobutaarenes - What causes the extremely long 1.72 Å CC single bond?

Bettinger, H. F.; Schleyer, P. v. R.; Schaefer, H. F., Chem. Commun. 1998, 769-770.

6. Carbenes – A Testing Ground for Electronic Structure Methods

Bettinger, H. F.; Schreiner, P. R.; Schleyer, P. v. R.; Schaefer, H. F. In: The Encyclopedia of Computational Chemistry, Schleyer, P. v.R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P., Schaefer, H. F. and Schreiner, P. R., Ed.; John Wiley & Sons: Chichester, 1998, p. 183-196.

5. [36](1,2,3,4,5,6)Cyclophane: A Molecular Pinwheel and Its Correlated Inversion: NMR and Energetic Considerations

Bettinger, H. F.; Schleyer, P. v. R.; Schaefer, H. F. J. Am. Chem. Soc. 1998, 120, 1074-1075.

1997

4. Computational Analyses of Prototype Carbene Structures and Reactions

Bettinger, H. F.; Schleyer, P. v. R.; Schreiner, P. R.; Schaefer, H. F. In: Modern Electronic Structure Theory and Applications in Organic Chemistry, Davidson, E. R., Ed.; World Scientific: Singapore, 1997, p 89-170.

3. Ring Opening of Substituted Cyclopropylidenes and Cyclic Allenes.

Bettinger, H. F.; Schleyer, P. v. R.; Schreiner, P. R.; Schaefer, H. F. J. Org. Chem. 1997, 62, 9267-9275.

2. The Chemical Vapor Deposition of Aluminum Nitride: Unusual Cluster Formation in the Gas Phase.

Timoshkin, A.; Bettinger, H. F.; Schaefer, H. F. J. Am. Chem. Soc. 1997, 119, 5668-5678.

1996

1. Ring Opening of Cyclopropylidene and the Internal Rotation of Allene.

Bettinger, H. F.; Schreiner, P. R.; Schleyer, P. v. R.; Schaefer, H. F. J. Phys. Chem. 1996, 100, 16147-16154.

 

Book Reviews

2. Carbon Nanotubes. Basic Concepts and Physical Properties, S. Reich, C. Thomsen, and J. Maultzsch, Wiley-VCH, Weinheim, 2004. Reviewed by H. F. Bettinger for Chem. Phys. Chem. 2004, 5, 1914−1915.

1. Introduction to Quantum Chemistry, M. A. Ratner and G. C. Schatz, Prentice Hall, Upper Saddle Ricer, N. J., 2001. Reviewed by H. F. Bettinger and G. E. Scuseria for Phys. Today 2001, 54(3).