Conformations of vinyl formate and vinyl acetate

1976 ◽  
Vol 29 (3) ◽  
pp. 581 ◽  
Author(s):  
MJ Aroney ◽  
EAW Bruce ◽  
IG John ◽  
L Radom ◽  
GLD Ritchie
Keyword(s):  
Carbon Tetrachloride ◽  
Ab Initio ◽  
Gas Phase ◽  
Vinyl Acetate ◽  
Molecular Orbital ◽  
Dipole Moments ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Theoretical Predictions ◽  
Kerr Constants

Ab initio molecular orbital theory has been used to deduce the preferred gas-phase conformations of vinyl formate and vinyl acetate. In addition, experimental dipole moments (1030μ/Cm) and molar Kerr constants (1027mK/m5 V-2 mol-1) at 25�C are reported for both molecules as solutes in carbon tetrachloride: vinyl formate (5.07, + 48.1) and vinyl acetate (5.70, + 3.8). The preferred solution-state conformations indicated by the analysis of these results are shown to be consistent with the theoretical predictions.

Conformational preferences of the benzenedicarbaldehydes: an ab initio molecular-orbital, dipole-moment and Kerr-effect study

1984 ◽  
Vol 37 (3) ◽  
pp. 465 ◽  
Author(s):  
D Mirarchi ◽  
L Phillips ◽  
H Lumbroso ◽  
GLD Ritchie
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Kerr Effect ◽  
Dipole Moments ◽  
Effect Study ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Molecular Plane ◽  
Conformational Preferences ◽  
Kerr Constants

Ab initio molecular orbital theory at the STO-3G level is used to elucidate the structures and relative abundances of stable conformations of the three benzenedicarbaldehydes. In addition, new measurements of the infinite-dilution dipole moments and molar Kerr constants of these molecules as solutes in dioxan at 25�C are reported and analysed. The previously recognized inability of the simple group- additivity model to reliably predict the anisotropy in the polarizability of benzene-1,4-dicarbaldehyde is shown to be due to a redistribution of the polarizability in the molecular plane.

Enthalpies of Formation of Gas-Phase N3, N3-, N5+, and N5-from Ab Initio Molecular Orbital Theory, Stability Predictions for N5+N3-and N5+N5-, and Experimental Evidence for the Instability of N5+N3-

2004 ◽  
Vol 126 (3) ◽  
pp. 834-843 ◽  
Author(s):  
David A. Dixon ◽  
David Feller ◽  
Karl O. Christe ◽  
William W. Wilson ◽  
Ashwani Vij ◽  
...  
Keyword(s):  
Ab Initio ◽  
Experimental Evidence ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Enthalpies Of Formation ◽  
Molecular Orbital Theory ◽  
Orbital Theory

Enthalpies of Formation of Gas-Phase N3, N-3, N+5, and N-5 from ab initio Molecular Orbital Theory, Stability Predictions for N+5N-3 and N+5N-5, and Experimental Evidence for the Instability of N+5N-3.

ChemInform ◽  
2004 ◽  
Vol 35 (17) ◽  
Author(s):  
David A. Dixon ◽  
David Feller ◽  
Karl O. Christe ◽  
William W. Wilson ◽  
Ashwani Vij ◽  
...  
Keyword(s):  
Ab Initio ◽  
Experimental Evidence ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Enthalpies Of Formation ◽  
Molecular Orbital Theory ◽  
Orbital Theory

Effects of alkyl groups on acidities and basicities in the gas phase. An ab initio molecular orbital study

1975 ◽  
Vol 28 (1) ◽  
pp. 1 ◽  
Author(s):  
L Radom
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
On Demand ◽  
Charge Distributions ◽  
Molecular Orbital Study ◽  
Orbital Study ◽  
Alkyl Groups

Ab initio molecular orbital theory has been used to investigate the acidities and basicities of alcohols (ROH), alkylamines (RNH2) and alkynes (RCCH) (R = Me, Et, isopropyl, t-butyl). In all cases, the acidities and basicities increase in the order R = Me < Et < Pri < But. Analysis of the calculated charge distributions shows that alkyl groups can donate or accept electrons on demand and that the larger alkyl groups examined do this more effectively than the smaller ones.

Ab initio molecular orbital theory

1986 ◽  
Vol 119 (2) ◽  
pp. 234 ◽  
Author(s):  
Luigi Olcari
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory

The Heat of Formation of Formaldimine

1992 ◽  
Vol 45 (1) ◽  
pp. 285 ◽  
Author(s):  
BJ Smith ◽  
JA Pople ◽  
LA Curtiss ◽  
L Radom
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Heat Of Formation ◽  
Molecular Orbital Theory ◽  
Orbital Theory

Ab initio molecular orbital theory at the G 2 level has been used to predict new values for the heat of formation of formaldimine (CH2=NH): ?Hfº0 = 94 ±10 kJ mol-1 and ?Hfº298 = 86 ±10 kJ mol-1.

Ab initio molecular orbital theory: a tool for THz spectroscopic investigation

2005 ◽  
Author(s):  
Inke Jones ◽  
Tamath J. Rainsford ◽  
Samuel P. Mickan ◽  
Derek Abbott
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Spectroscopic Investigation ◽  
Molecular Orbital Theory ◽  
Orbital Theory
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