FT-IR, NIR-FT-Raman and gas phase infrared spectra of 3-aminoacetophenone by density functional theory and ab initio Hartree–Fock calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.11.013 ◽

2008 ◽

Vol 71 (1) ◽

pp. 59-67 ◽

Author(s):

M.K. Subramanian ◽

P.M. Anbarasan ◽

V. Ilangovan ◽

S. Moorthy Babu

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Gas Phase ◽

Infrared Spectra ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock ◽

Ft Ir ◽

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Calculated gas-phase infrared spectra of 2,2,5,5,8,8-hexamethylhexahydroimidazo[1,2-a]-pyrazine-3,6-dione: relative performance of Hartree–Fock and hybrid density functional theory methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/s1386-1425(00)00476-5 ◽

2001 ◽

Vol 57 (6) ◽

pp. 1271-1282 ◽

Author(s):

Vladimir A. Basiuk

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Infrared Spectra ◽

Density Functional ◽

Relative Performance ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hartree Fock ◽

Hybrid Density Functional

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Infrared spectra of thiouracils: experimental matrix isolation and ab initio Hartree-Fock, post-Hartree-Fock and density functional theory studies

Vibrational Spectroscopy ◽

10.1016/0924-2031(96)00026-4 ◽

1996 ◽

Vol 13 (1) ◽

pp. 23-40 ◽

Author(s):

Leszek Lapinski ◽

Hanna Rostkowska ◽

Maciej J. Nowak ◽

Józef S. Kwiatkowski ◽

Jerzy Leszczyński

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Infrared Spectra ◽

Density Functional ◽

Matrix Isolation ◽

Functional Theory ◽

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Gas phase isomerization enthalpies of organic compounds: A semiempirical, density functional theory, and ab initio post-Hartree–Fock theoretical study

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2010.02.030 ◽

2010 ◽

Vol 948 (1-3) ◽

pp. 102-107 ◽

Author(s):

Sierra Rayne ◽

Kaya Forest

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Gas Phase ◽

Organic Compounds ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

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Spectroscopic (FT-IR and FT-Raman) investigation, first order hyperpolarizability, NBO, HOMO–LUMO and MEP analysis of 6-nitrochromone by ab initio and density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.09.094 ◽

2015 ◽

Vol 136 ◽

pp. 771-781 ◽

Author(s):

J. Senthil kumar ◽

S. Jeyavijayan ◽

M. Arivazhagan

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

First Order ◽

Ft Ir ◽

Homo Lumo ◽

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Ab initio study of the gas-phase structure and electronic properties of M–CH3 (M=Li, Na) and M–CCH (M=Li, Na, K): A combined post-Hartree–Fock and density functional theory study

The Journal of Chemical Physics ◽

10.1063/1.480671 ◽

2000 ◽

Vol 112 (3) ◽

pp. 1178-1191 ◽

Author(s):

G. Scalmani ◽

J. L. Brédas ◽

V. Barone

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Gas Phase ◽

Phase Structure ◽

Density Functional ◽

Ab Initio Study ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock ◽

Gas Phase Structure

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FT-Raman and infrared spectra and vibrational assignments for 3-chloro-4-methoxybenzaldehyde, as supported by ab initio, hybrid density functional theory and normal coordinate calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.12.050 ◽

2007 ◽

Vol 68 (3) ◽

pp. 710-717 ◽

Author(s):

C.S. Hiremath ◽

Jayashree Yenagi ◽

J. Tonannavar

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Infrared Spectra ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Normal Coordinate ◽

Functional Theory ◽

Vibrational Assignments ◽

Hybrid Density Functional ◽

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Density functional theory and Ab initio studies of vibrational spectroscopic (FT-IR, FT-Raman and UV) first order hyperpolarizabilities, NBO, HOMO–LUMO and TD-DFT analysis of the 1,2-Dihydropyrazolo (4,3-E) Pyrimidin-4-one

Solid State Sciences ◽

10.1016/j.solidstatesciences.2012.11.005 ◽

2013 ◽

Vol 16 ◽

pp. 45-52 ◽

Author(s):

G. Ramachandran ◽

S. Muthu ◽

J. Uma Maheswari

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Functional Theory ◽

First Order ◽

Td Dft ◽

Ft Ir ◽

Homo Lumo ◽

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FT-IR, FT-Raman, Molecular Geometry, Vibrational Assignments, Ab-Initio and Density Functional Theory Calculations for 4-hydroxy-2,6-dimethyl pyrimidine

International Journal of Science and Research (IJSR) ◽

10.21275/art20163751 ◽

2017 ◽

Vol 6 (1) ◽

pp. 483-496

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Molecular Geometry ◽

Functional Theory ◽

Vibrational Assignments ◽

Ft Ir ◽

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Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation, conformational stability, NLO properties, HOMO–LUMO and NBO analysis of hydroxyquinoline derivatives by density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.05.011 ◽

2013 ◽

Vol 114 ◽

pp. 449-474 ◽

Author(s):

N. Prabavathi ◽

A. Nilufer ◽

V. Krishnakumar

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Conformational Stability ◽

Density Functional Theory Calculations ◽

Nbo Analysis ◽

Functional Theory ◽

Nlo Properties ◽

Ft Ir ◽

Homo Lumo ◽

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Ab initio and density functional theory studies of the structure, gas-phase acidity and aromaticity of tetraselenosquaric acid

Chinese Journal of Chemistry ◽

10.1002/cjoc.20000180603 ◽

2010 ◽

Vol 18 (6) ◽

pp. 808-814 ◽

Author(s):

Li-Xin Zhou

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Gas Phase ◽

Density Functional ◽

Functional Theory ◽

Gas Phase Acidity

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