Long-Range σ−π Interactions in Tetrahydro-4H-thiopyran End-Capped Oligo(cyclohexylidenes). Photo-Electron Spectroscopy, ab Initio SCF MO Calculations, and Natural Bond Orbital Analyses

2000 ◽  
Vol 65 (15) ◽  
pp. 4584-4592 ◽  
Author(s):  
Albert W. Marsman ◽  
Remco W. A. Havenith ◽  
Sabine Bethke ◽  
Leonardus W. Jenneskens ◽  
Rolf Gleiter ◽  
...  
Keyword(s):  
Ab Initio ◽  
Long Range ◽  
Electron Spectroscopy ◽  
Natural Bond Orbital ◽  
Mo Calculations ◽  
Π Interactions

Why Selenoxanthone Gives an MC with Bromine:  An Examination of Electronic States of Xanthones and Xanthenes by Electron Spectroscopy and ab Initio MO Calculations

1998 ◽  
Vol 63 (23) ◽  
pp. 8373-8379 ◽  
Author(s):  
Warô Nakanishi ◽  
Satoko Hayashi ◽  
Yoshiaki Kusuyama ◽  
Takeshi Negoro ◽  
Shigeru Masuda ◽  
...  
Keyword(s):  
Ab Initio ◽  
Electron Spectroscopy ◽  
Electronic States ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
Ab Initio Mo

Comparison of non-empirical and semiempirical SCF MO calculations of non-substituted dihydropyridines

1981 ◽  
Vol 46 (9) ◽  
pp. 2068-2075 ◽  
Author(s):  
Stanislav Böhm ◽  
Josef Kuthan
Keyword(s):  
Ab Initio ◽  
Mo Calculations ◽  
Charge Distributions ◽  
Characteristic Features

Results of ab initio MO calculations of the dihydropyridine molecules I-V are confronted with analogous CNDO/2 and MINDO/3 calculations. The molecular energies calculated by means of the 4-31 G base predict the 6pi-electron isomers I and II to be the most stable dihydropyridine forms in contrast to the STO-3G and CNDO/2 data preferring the 4pi-electron isomers III-V. The charge distributions calculated non-empirically and semiempirically show different characteristic features.

scholarly journals Structural Parameters and Internal Rotational Barriers of tert-Butylammonium Ion: AM1 and ab initio Calculations

1992 ◽  
Vol 47 (12) ◽  
pp. 1255-1256
Author(s):  
Hiroyuki Ishida ◽  
Yoshihiro Kubozono ◽  
Setsuo Kashino ◽  
Ryuichi Ikeda
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Internal Rotation ◽  
Barrier Height ◽  
Structural Parameters ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
Rotational Barriers ◽  
Ab Initio Mo ◽  
Internal Rotational Barriers

Semiempirical and ab initio MO calculations were performed to estimate the structural parameters of tert-butylammonium ion and its potential energies for the internal rotation of the CH3 and NH3+ groups. The barrier height for the rotation of NH3+ was found to be lower than for that of CH3 , corresponding to the C - N bond being longer than the C - C bond.

scholarly journals A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations

2021 ◽  
Vol 154 (2) ◽  
pp. 024115
Author(s):  
Xiaoliang Pan ◽  
Kwangho Nam ◽  
Evgeny Epifanovsky ◽  
Andrew C. Simmonett ◽  
Edina Rosta ◽  
...  
Keyword(s):  
Ab Initio ◽  
Long Range ◽  
Projection Scheme

scholarly journals Particularly strong C–H⋯π interactions between benzene and all-cis 1,2,3,4,5,6-hexafluorocyclohexane

2015 ◽  
Vol 17 (44) ◽  
pp. 29475-29478 ◽  
Author(s):  
Rodrigo A. Cormanich ◽  
Neil S. Keddie ◽  
Roberto Rittner ◽  
David O'Hagan ◽  
Michael Bühl
Keyword(s):  
Ab Initio ◽  
Interaction Energy ◽  
Benzene Molecule ◽  
Π Interactions ◽  
High Level

According to high-level ab initio results (SCS-MP2/CBS), the interaction energy between all-cis 1,2,3,4,5,6-hexafluorocyclohexane and a benzene molecule is at least −6 kcal mol−1, remarkably large for C–H⋯π interactions between hydrocarbons.

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