Electronic structure, electric moments and vibrational analysis of 3-(2-methoxyphenoxy) propane-1,2-diol by ab initio and density functional theory

The optimized molecular structures, vibrational frequencies and corresponding vibrational assignments of the two planar O-cis and O-trans rotomers of 2,4-, 2,5- and 2,6-difluorobenzaldehyde have been calculated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with the 6-311++G(d,p) basis set level. The calculations were adapted to the CS symmetries of all the molecules. The O-trans rotomers with lower energy of all the compounds have been found as preferential rotomers in the ground state. The mean vibrational deviations between the vibrational frequency values of the two conformers of all the compounds have been shown to increase while the relative energies increase, and so it has been concluded that the higher the relative energy between the two conformers the bigger is the mean vibrational deviation.

Download Full-text

Electronic structure of new RENiAsO (RE = Rare Earth Elements) compounds: Ab initio spin-density functional theory

Superlattices and Microstructures ◽

10.1016/j.spmi.2009.08.004 ◽

2009 ◽

Vol 46 (4) ◽

pp. 533-540 ◽

Cited By ~ 1

Author(s):

A. Zaoui ◽

M. Moussa ◽

S. Kacimi ◽

A. Boukortt ◽

B. Bouhafs

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Rare Earth ◽

Rare Earth Elements ◽

Ab Initio ◽

Spin Density ◽

Density Functional ◽

Functional Theory

Download Full-text

Vibrational analysis and ionization potentials of XCH3 (X=Be,Mg,Ca) calculated by hybrid density functional theory and high order ab initio methods

Chemical Physics Letters ◽

10.1016/s0009-2614(01)00415-8 ◽

2001 ◽

Vol 340 (5-6) ◽

pp. 571-580 ◽

Cited By ~ 17

Author(s):

Abraham F. Jalbout

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Analysis ◽

High Order ◽

Ionization Potentials ◽

Hybrid Density Functional Theory ◽

Ab Initio Methods ◽

Functional Theory ◽

Hybrid Density Functional

Download Full-text

Electronic structure, electric moments and vibrational analysis of 3-(2-methoxyphenoxy) propane-1,2-diol by ab initio and density functional theory

Electronic structure of the ferroelectric-layered perovskite bismuth titanate by ab initio calculation within density functional theory

Novel zinc(II) and copper(II) complexes of a Mannich base derived from lawsone: Synthesis, single crystal X-ray analysis, ab initio density functional theory calculations and vibrational analysis

Conformational and vibrational analysis of 2-, 3- and 4-trifluoromethylbenzaldehyde by ab initio Hartree–Fock, density functional theory and Moller–Plesset pertubasyon theory calculations

Electronic structure of REFe2 (RE = Dy, Ho and Er) intermetallic compounds: Ab initio spin-density functional theory

Density functional theory and ab initio studies of geometry, electronic structure and vibrational spectra of novel benzothiazole and benzotriazole herbicides

Molecular structure and vibrational analysis of 3-Ethylpyridine using ab initio HF and density functional theory (B3LYP) calculations

Electronic Structure of Vanadium Dioxide: Ab initio Density Functional Theory Studies of Periodic and Local Systems

Conformational and Vibrational Analysis of 2,4-, 2,5- and 2,6-Difluorobenzaldehydes by ab initio Hartree-Fock and Density Functional Theory Calculations

Electronic structure of new RENiAsO (RE = Rare Earth Elements) compounds: Ab initio spin-density functional theory

Vibrational analysis and ionization potentials of XCH3 (X=Be,Mg,Ca) calculated by hybrid density functional theory and high order ab initio methods

Electronic structure of REFe2 (RE = Dy, Ho and Er) intermetallic compounds: Ab initio spin-density functional theory