Small heteroborane cluster systems. 1. Theoretical study of bridged and cage-inserted phosphaborane cluster compounds with semiempirical molecular orbital calculations

1991 ◽  
Vol 10 (4) ◽  
pp. 1148-1161 ◽  
Author(s):  
John A. Glass ◽  
Thomas A. Whelan ◽  
James T. Spencer
Keyword(s):  
Molecular Orbital ◽  
Theoretical Study ◽  
Cluster Compounds ◽  
Molecular Orbital Calculations ◽  
Cluster Systems ◽  
Semiempirical Molecular Orbital

Use of semiempirical molecular orbital calculations for the evaluation of force fields

1984 ◽  
Vol 93 (6) ◽  
pp. 917-926
Author(s):  
A. Annamalai ◽  
M. Kanakavel ◽  
Surjit Singh
Keyword(s):  
Molecular Orbital ◽  
Force Fields ◽  
Molecular Orbital Calculations ◽  
Semiempirical Molecular Orbital

He(I) photoelectron spectra and semiempirical molecular-orbital calculations on methylmetal halides of Group 4A elements

1976 ◽  
pp. 731 ◽  
Author(s):  
Alberto Flamini ◽  
Elvio Semprini ◽  
Ferdinanda Stefani ◽  
Salvatore Sorriso ◽  
Giuseppe Cardaci
Keyword(s):  
Molecular Orbital ◽  
Photoelectron Spectra ◽  
Molecular Orbital Calculations ◽  
Semiempirical Molecular Orbital

A theoretical study of the structures and stabilities of C2H3S+ ions

1987 ◽  
Vol 65 (6) ◽  
pp. 1209-1213 ◽  
Author(s):  
Christopher F. Rodriquez ◽  
Alan C. Hopkinson
Keyword(s):  
Experimental Observation ◽  
Molecular Orbital ◽  
Global Minimum ◽  
Theoretical Study ◽  
Saddle Points ◽  
Intramolecular Rearrangement ◽  
Molecular Orbital Calculations ◽  
Dissociation Channel ◽  
Transition Structures

Abinitio molecular orbital calculations at the 6-31G* level have been used to locate eight minima and five saddle points on the C2H3S+ hypersurface. The thioacetyl ion, H3CCS+ (1), is the global minimum and the 1-thiovinyl cation (4), 106 kJ mol−1 higher, is the next lowest. Interconversion of 1 and 4 has the highest barrier calculated for this surface (250 kJ mol−1 above 4) but all transition structures to intramolecular rearrangement are lower than the energies of the dissociation products. These results are consistent with the experimental observation that there is only one dissociation channel for ions C2H3S+, regardless of the structure of organosulphur compound from which C2H3S+ was produced. Comparisons are made with the C2H3O+ hypersurface.

Theoretical Study on Photooxygenation of Large Polycyclic Aromatic Hydrocarbons by Semiempirical Molecular Orbital Methods

1995 ◽  
Vol 99 (16) ◽  
pp. 5909-5913 ◽  
Author(s):  
Ken-ichi Sakai ◽  
Shigeru Ohshima ◽  
Akira Uchida ◽  
Isao Oonishi ◽  
Shoji Fujisawa ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Molecular Orbital ◽  
Aromatic Hydrocarbons ◽  
Theoretical Study ◽  
Polycyclic Aromatic ◽  
Large Polycyclic Aromatic Hydrocarbons ◽  
Semiempirical Molecular Orbital

Conformational analysis of aminovinylpyrazine by semiempirical molecular orbital calculations

1997 ◽  
Vol 33 (1) ◽  
pp. 33-39 ◽  
Author(s):  
Hisayoshi Shiozaki ◽  
Atsushi Oshida ◽  
Dongfeng Hou ◽  
Masaru Matsuoka
Keyword(s):  
Conformational Analysis ◽  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Semiempirical Molecular Orbital
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