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

Ab Initio ◽

Density Functional ◽

Molecular Geometry ◽

Functional Theory ◽

Vibrational Assignments ◽

Ft Ir ◽

FTIR and FT Raman, molecular geometry, vibrational assignments, ab initio and density functional theory calculations for 1,5-methylnaphthalene

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.09.002 ◽

2010 ◽

Vol 77 (5) ◽

pp. 1099-1107 ◽

Cited By ~ 31

Author(s):

P.B. Nagabalasubramanian ◽

S. Periandy

Keyword(s):

Ab Initio ◽

Density Functional ◽

Molecular Geometry ◽

Functional Theory ◽

Vibrational Assignments ◽

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 ◽

Cited By ~ 4

Author(s):

J. Senthil kumar ◽

S. Jeyavijayan ◽

M. Arivazhagan

Keyword(s):

Ab Initio ◽

Density Functional ◽

Functional Theory ◽

First Order ◽

Ft Ir ◽

Homo Lumo ◽

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 ◽

Cited By ~ 13

Author(s):

N. Prabavathi ◽

A. Nilufer ◽

V. Krishnakumar

Keyword(s):

Density Functional ◽

Conformational Stability ◽

Nbo Analysis ◽

Functional Theory ◽

Nlo Properties ◽

Ft Ir ◽

Homo Lumo ◽

FTIR and FT-Raman spectra, vibrational assignments and density functional theory calculations of 2,6-dibromo-4-nitroaniline and 2-(methylthio)aniline

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2004.07.012 ◽

2005 ◽

Vol 61 (8) ◽

pp. 1811-1819 ◽

Cited By ~ 39

Author(s):

V. Krishnakumar ◽

V. Balachandran

Keyword(s):

Raman Spectra ◽

Density Functional ◽

Functional Theory ◽

Vibrational Assignments ◽

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 ◽

Cited By ~ 13

Author(s):

M.K. Subramanian ◽

P.M. Anbarasan ◽

V. Ilangovan ◽

S. Moorthy Babu

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Infrared Spectra ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock ◽

Ft Ir ◽

Experimental (FT-IR, FT-Raman and UV–Vis spectra) and density functional theory calculations of diethyl 1H-pyrazole-3,5-dicarboxylate

Journal of Molecular Structure ◽

10.1016/j.molstruc.2012.03.032 ◽

2012 ◽

Vol 1019 ◽

pp. 68-79 ◽

Cited By ~ 10

Author(s):

N. Udaya Sri ◽

Kadali Chaitanya ◽

M.V.S. Prasad ◽

V. Veeraiah ◽

A. Veeraiah

Keyword(s):

Density Functional ◽

Functional Theory ◽

Ft Ir ◽

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 ◽

Cited By ~ 34

Author(s):

C.S. Hiremath ◽

Jayashree Yenagi ◽

J. Tonannavar

Keyword(s):

Ab Initio ◽

Infrared Spectra ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Normal Coordinate ◽

Functional Theory ◽

Vibrational Assignments ◽

Hybrid Density Functional ◽

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 ◽

Cited By ~ 7

Author(s):

G. Ramachandran ◽

S. Muthu ◽

J. Uma Maheswari

Keyword(s):

Ab Initio ◽

Density Functional ◽

Functional Theory ◽

First Order ◽

Td Dft ◽

Ft Ir ◽

Homo Lumo ◽

Characterization of 1,5-dimethoxynaphthalene by vibrational spectroscopy (FT-IR and FT-Raman) and density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.06.092 ◽

2015 ◽

Vol 134 ◽

pp. 191-199 ◽

Cited By ~ 2

Author(s):

M. Kandasamy ◽

G. Velraj ◽

S. Kalaichelvan ◽

G. Mariappan

Keyword(s):

Vibrational Spectroscopy ◽

Density Functional ◽

Functional Theory ◽

Ft Ir ◽

Density Functional Theory Calculations, Spectroscopic (FT-IR, FT-RAMAN), Frontier Molecular Orbital, Molecular Electrostatic Potential Analysis of 5-Fluoro-2-Methylbenzaldehyde

Zeitschrift für Physikalische Chemie ◽

10.1515/zpch-2016-0839 ◽

2016 ◽

Vol 230 (12) ◽

Cited By ~ 1

Author(s):

Sehar Iyasamy ◽

Krishnakumar Varadharajan ◽

Sivakumar Sivagnanam

Keyword(s):

Electrostatic Potential ◽

Density Functional ◽

Molecular Electrostatic Potential ◽

Frontier Molecular Orbital ◽

Functional Theory ◽

Potential Analysis ◽

Ft Ir ◽

AbstractThe FT-IR and FT-Raman spectra of 5-fluoro-2-methylbenzaldehyde (5F2MB) have been recorded in the regions 4000–400 cm