Microwave Spectra, Dipole Moments, and Torsional Potential Constants of cis‐ and trans‐Cyclopropanecarboxylic Acid Fluoride

1971 ◽  
Vol 54 (1) ◽  
pp. 268-273 ◽  
Author(s):  
H. N. Volltrauer ◽  
R. H. Schwendeman
Keyword(s):  
Dipole Moments ◽  
Torsional Potential ◽  
Microwave Spectra ◽  
Acid Fluoride ◽  
Cyclopropanecarboxylic Acid ◽  
Cis And Trans

Microwave Spectra, Barriers to Internal Rotation, and Dipole Moments of cis‐ and trans‐Propylene Phosphine

1970 ◽  
Vol 52 (6) ◽  
pp. 2831-2836 ◽  
Author(s):  
Michael T. Bowers ◽  
Robert A. Beaudet ◽  
Harold Goldwhite ◽  
S. Chan
Keyword(s):  
Internal Rotation ◽  
Dipole Moments ◽  
Microwave Spectra ◽  
Barriers To Internal Rotation ◽  
Cis And Trans

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

Computational Spectroscopic Characterization of a Bistable Binuclear Complex [(CO)2(benzoate)FeII/III(terephthalate)CoIII/II(benzoate)(CO)2]+

2018 ◽  
Vol 71 (5) ◽  
pp. 348 ◽  
Author(s):  
Hossein Shirani ◽  
Hassan Sabzyan
Keyword(s):  
Binuclear Complex ◽  
Density Functional ◽  
Complex Analysis ◽  
Dipole Moments ◽  
Spectroscopic Characterization ◽  
Optical Rotatory Dispersion ◽  
Global Changes ◽  
Electric Response ◽  
Late Transition ◽  
Cis And Trans

Electric dipole moments, polarizabilities, and IR, Raman, optical rotatory dispersion, and electronic and vibrational circular dichroism spectra of the four cis–trans isomers of the proposed [(CO)2(benzoate)FeII/III(terephthalate)CoIII/II(benzoate)(CO)2]+ binuclear complex, having bistablity due to intramolecular charge transfer (IMCT), is investigated using the time-dependent density functional theory ((TD)DFT) B3LYP/6–31G(d,p)[LanL2DZ] method. Results show that the two FeII–CoIII and FeIII–CoII IMCT states of this binuclear complex have distinctly different spectroscopic, optical, and electric response properties, and are sensitive to the cis–trans arrangement of the ligands around the two metallic centres. Furthermore, intrinsic reaction coordinates inter-connecting the two IMCT states are identified using the Duschinsky matrix method. Only one or two of the normal coordinates remain almost (above 80 %) intact during the IMCT reaction which denotes global changes in the bonding strengths and potential energy hypersurface of this bistable binuclear complex. Analysis of the calculated spin densities characterizes the IMCT transition state structures of the trans–trans, cis–cis, and trans–cis isomers as early, early, and late transition states, respectively.

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.

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