Microwave Spectra, Dipole Moments, and Torsional Potential Constants ofcis‐ andtrans‐Cyclopropanecarboxaldehyde

1971 ◽  
Vol 54 (1) ◽  
pp. 260-267 ◽  
Author(s):  
H. N. Volltrauer ◽  
R. H. Schwendeman
Keyword(s):  
Dipole Moments ◽  
Torsional Potential ◽  
Microwave Spectra

Microwave Spectra, Dipole Moments, and Torsional Potential Function ofcis-Glyoxal andcis-Glyoxal-d1

1997 ◽  
Vol 184 (2) ◽  
pp. 221-236 ◽  
Author(s):  
H. Hübner ◽  
A. Leeser ◽  
A. Burkert ◽  
D.A. Ramsay ◽  
W. Hüttner
Keyword(s):  
Potential Function ◽  
Dipole Moments ◽  
Torsional Potential ◽  
Microwave Spectra

Abinitio study of rotational isomerism in acrolein

1985 ◽  
Vol 63 (7) ◽  
pp. 1672-1680 ◽  
Author(s):  
George R. De Maré
Keyword(s):  
Potential Energy ◽  
Transition State ◽  
Dipole Moments ◽  
Relative Energy ◽  
Rotational Isomerism ◽  
Basis Set ◽  
Gradient Force ◽  
Trans Conformation ◽  
Torsional Potential ◽  
Trans Conformer

Analytic gradient (force) methods at the STO-3G, 3-21G, and 6-31G* basis set levels have been used to optimize the geometry of acrolein completely at each critical point (minima, maximum) in the torsional potential energy curves for rotation about the single C—C bond (dihedral angle θ). The STO-3G and 6-31G* optimizations predict the planar trans conformation (θ = 180°) to be more stable than the cis conformation (θ = 0°) by 1.87 and 6.97 kJ/mol, respectively. The 3-21G optimizations, in disagreement with experiment, place the planar cis structure below the trans by 4.5 J/mol. The predicted relative energy (ΔE) and position for the transition state (TS) for rotation from the trans conformer are ΔE = 22.35, 37.14, and 34.41 kJ/mol and θ = 91.8, 91.6, and 91.0° for the STO-3G, 3-21G, and 6-31G* optimizations, respectively. The computed and experimental geometries, relative energies, dipole moments, and coefficients for the torsional potential expansion are compared.

ChemInform Abstract: Microwave Spectra, Dipole Moments, and Energy Difference of E and Z C-Cyanomethanimine (HCN Dimer)

ChemInform ◽  
1990 ◽  
Vol 21 (34) ◽  
Author(s):  
S. TAKANO ◽  
M. SUGIE ◽  
K. SUGAWARA ◽  
H. TAKEO ◽  
C. MATSUMURA ◽  
...  
Keyword(s):  
Dipole Moments ◽  
Energy Difference ◽  
Microwave Spectra
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