Molecular Orbital Studies of Gas-Phase Interactions between Complex Molecules

2006 ◽  
Vol 110 (10) ◽  
pp. 3692-3702 ◽  
Author(s):  
Roger Gaudreault ◽  
M. A. Whitehead ◽  
Theo G. M. van de Ven
Keyword(s):  
Gas Phase ◽  
Molecular Orbital ◽  
Complex Molecules

Gas-Phase Tautomerism in the Triazoles and Tetrazoles: A Study by Photoelectron Spectroscopy and ab Initio Molecular Orbital Calculations

1981 ◽  
Vol 36 (11) ◽  
pp. 1246-1252 ◽  
Author(s):  
Michael H. Palmer ◽  
Isobel Simpson ◽  
J. Ross Wheeler
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Photoelectron Spectroscopy ◽  
Relative Stability ◽  
Photoelectron Spectra ◽  
Equilibrium Geometry ◽  
Molecular Orbital Calculations ◽  
Methyl Derivatives

The photoelectron spectra of the tautomeric 1,2,3,- and 1,2,4-triazole and 1,2,3,4-tetrazole systems have been compared with the corresponding N-methyl derivatives. The dominant tautomers in the gas phase have been identified as 2 H-1,2,3-triazole, 1 H-1,2,4-triazole and 2H-tetrazole.Full optimisation of the equilibrium geometry by ab initio molecular orbital methods leads to the same conclusions, for relative stability of the tautomers in each of the triazoles, but the calculations wrongly predict the tetrazole tautomerism.

Molecular orbital structures of sulfones

1982 ◽  
Vol 60 (6) ◽  
pp. 730-734 ◽  
Author(s):  
Russell J. Boyd ◽  
Jeffrey P. Szabo
Keyword(s):  
Crystal Structure ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Geometry Optimization ◽  
Membered Ring ◽  
Molecular Orbital Calculations ◽  
Bond Lengths ◽  
Comparison With Experiment ◽  
The Difference

Abinitio molecular orbital calculations are reported for several cyclic and acyclic sulfones. The geometries of XSO2Y, where X, Y = H, F, or CH3 are optimized at the STO-3G* level. Similar calculations are reported for the smallest cyclic sulfone, thiirane-1,1 -dioxide, as well as the corresponding sulfoxide, thiirane-1-oxide, and the parent sulfide, thiirane. Where comparison with experiment is possible, the agreement is satisfactory. In order to consider the possibility of substantial differences between axial and equatorial S—O bonds in the gas phase, as observed in the crystal structure of 5H,8H-dibenzo[d,f][1,2]-dithiocin-1,1-dioxide, STO-3G* calculations are reported for a six-membered ring, thiane-1,1-dioxide, and a model eight-membered ring. Limited geometry optimization of the axial and equatorial S—O bonds in the chair conformations of the six- and eight-membered rings leads to bond lengths of 1.46 Å with the difference being less than 0.01 Å.

Structures and stabilities of gas-phase C2H3O+ ions: an ab initio molecular orbital study

1983 ◽  
Vol 105 (3) ◽  
pp. 309-314 ◽  
Author(s):  
Ross H. Nobes ◽  
Willem J. Bouma ◽  
Leo Radom
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Molecular Orbital Study ◽  
Orbital Study

Gas-phase acidities of HM(=X)XH (MC, Si; XO, S) acids calculated by ab initio molecular orbital methods at the G2 level of theory

1996 ◽  
Vol 263 (3-4) ◽  
pp. 379-384 ◽  
Author(s):  
Milan Remko ◽  
Klaus R. Liedl ◽  
Bernd M. Rode
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital

Rotation about the C—N bond in formamide: an ab initio molecular orbital study of structure and energetics in the gas phase and in solution

1993 ◽  
Vol 89 (15) ◽  
pp. 2631-2635 ◽  
Author(s):  
Neil A. Burton ◽  
Shirley S-L. Chiu ◽  
Mark M. Davidson ◽  
Darren V. S. Green ◽  
Ian H. Hillier ◽  
...  
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Molecular Orbital Study ◽  
Orbital Study
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