论文信息 - Analysis of Permanent Electric Dipole Moments of Aliphatic Hydrocarbon Molecules. 2. DFT Results

Analysis of Permanent Electric Dipole Moments of Aliphatic Hydrocarbon Molecules. 2. DFT Results

The B3LYP hybrid DFT method was applied to calculate the permanent electric dipole moments of aliphatic hydrocarbon molecules. For most of the molecules, it was found that the B3LYP results are in good agreement with the calculated data published previously and with the experimental values. For molecules that contain conjugate CC and C⋮C bonds, the DFT calculated values are closer to the experimental ones. The situation is the reverse for molecules containing conjugate CC bonds. The experimental predictions of the dipole moment for 1-buten-3-yne range from 0.22 to 0.44 D, whereas DFT supports a value of ∼0.39 D.

Fujio Mizukami | Gyula Tasi

[1] C. O. Britt,et al. Microwave spectrum, structure and dipole moment of 3-methyl-1-butyne , 1973 .

[2] Krishnan Raghavachari,et al. Gaussian-2 theory for molecular energies of first- and second-row compounds , 1991 .

[3] I. Pálinkó,et al. Analysis of permanent electric dipole moments of aliphatic hydrocarbon molecules , 1997 .

[4] Fujio Mizukami,et al. A New Program for Effective One-electron (EHMO-ASED) Calculations , 1997, Comput. Chem..

[5] C. Hirose. Microwave Spectra of Vinylacetylene and Monodeutero Vinylacetylene in Ground and Excited Vibrational States , 1970 .

[6] W. Hüttner,et al. Ground-state rotational spectrum and spectroscopic parameters of the gauche butane conformer , 1989 .

[7] Roland H. Hertwig,et al. On the parameterization of the local correlation functional. What is Becke-3-LYP? , 1997 .

[8] H. Ueda,et al. An ESR Study of an Al2O3-MoO3-CoO Catalyst in a System with H2 and Thio-β-naphthol , 1970 .

[9] M. Frisch,et al. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields , 1994 .