Bay‐type H···H “bonding” in cis‐2‐butene and related species: QTAIM versus NBO description
作者： Frank Weinhold , Paul von Ragué Schleyer , William Chadwick McKee
DOI: 10.1002/JCC.23654
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摘要: We use comparative natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) methods to analyze the proximal bay‐type H···H interactions in cis‐2‐butene and …
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Vojislava Pophristic, Lionel Goodman, Hyperconjugation not steric repulsion leads to the staggered structure of ethane Nature. ,vol. 411, pp. 565- 568 ,(2001) , 10.1038/35079036
Stefan Grimme, Christian Mück-Lichtenfeld, Gerhard Erker, Gerald Kehr, Huadong Wang, Helmut Beckers, Helge Willner, When Do Interacting Atoms Form a Chemical Bond? Spectroscopic Measurements and Theoretical Analyses of Dideuteriophenanthrene Angewandte Chemie. ,vol. 48, pp. 2592- 2595 ,(2009) , 10.1002/ANIE.200805751
T. N. Sarachman, Microwave Spectrum of cis‐2‐Butene The Journal of Chemical Physics. ,vol. 49, pp. 3146- 3149 ,(1968) , 10.1063/1.1670562
Shigeo Kondo, Yuzo Sakurai, Eizi Hirota, Yonezo Morino, Microwave spectrum and internal rotation of cis-2-butene Journal of Molecular Spectroscopy. ,vol. 34, pp. 231- 244 ,(1970) , 10.1016/0022-2852(70)90089-5
R. F. W. Bader, A Bond Path: A Universal Indicator of Bonded Interactions Journal of Physical Chemistry A. ,vol. 102, pp. 7314- 7323 ,(1998) , 10.1021/JP981794V
Richard F. W. Bader, Definition of molecular structure: by choice or by appeal to observation? Journal of Physical Chemistry A. ,vol. 114, pp. 7431- 7444 ,(2010) , 10.1021/JP102748B
András Stirling, Alfredo Pasquarello, An electronegativity-induced spin repulsion effect Journal of Physical Chemistry A. ,vol. 109, pp. 8385- 8390 ,(2005) , 10.1021/JP053335H
Nikhil Guchhait, Partitioning of methyl internal rotational barrier energy of thioacetaldehyde Journal of Chemical Sciences. ,vol. 114, pp. 61- 74 ,(2002) , 10.1007/BF02709982
J. A. Pople, M. Gordon, Molecular orbital theory of the electronic structure of organic compounds. I. Substituent effects and dipole moments. Journal of the American Chemical Society. ,vol. 89, pp. 4253- 4261 ,(1967) , 10.1021/JA00993A001
Lionel Goodman, Hongbing Gu, Flexing analysis of steric exchange repulsion accompanying ethane internal rotation Journal of Chemical Physics. ,vol. 109, pp. 72- 78 ,(1998) , 10.1063/1.476541