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

Density Functional ◽

Conformational Stability ◽

Nbo Analysis ◽

Functional Theory ◽

Nlo Properties ◽

Ft Ir ◽

Homo Lumo ◽

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 ◽

Conformational stability, spectroscopic (FT-IR, FT-Raman and UV–Vis) analysis, NLO, NBO, FMO and Fukui function analysis of 4-hexylacetophenone by density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.11.091 ◽

2015 ◽

Vol 138 ◽

pp. 406-423 ◽

Cited By ~ 8

Author(s):

S. Saravanan ◽

V. Balachandran

Keyword(s):

Density Functional ◽

Function Analysis ◽

Conformational Stability ◽

Fukui Function ◽

Functional Theory ◽

Ft Ir ◽

Molecular structure, spectroscopic (FT-IR, FT-Raman) studies, Homo–Lumo and Fukui function calculations of 2-Acetyl amino-5-bromo- 4 methyl pyridine by density functional theory

Chemical Data Collections ◽

10.1016/j.cdc.2019.100291 ◽

2019 ◽

Vol 24 ◽

pp. 100291 ◽

Cited By ~ 3

Author(s):

K.R. Santhy ◽

M. Daniel Sweetlin ◽

S. Muthu ◽

Christina Susan Abraham ◽

M. Raja

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Fukui Function ◽

Functional Theory ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman ◽

Methyl Pyridine

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 ◽

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 ◽

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):

Ab Initio ◽

Density Functional ◽

Molecular Geometry ◽

Functional Theory ◽

Vibrational Assignments ◽

Ft Ir ◽

Vanillin and isovanillin: Comparative vibrational spectroscopic studies, conformational stability and NLO properties by density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.03.087 ◽

2012 ◽

Vol 95 ◽

pp. 354-368 ◽

Cited By ~ 32

Author(s):

V. Balachandran ◽

K. Parimala

Keyword(s):

Density Functional ◽

Conformational Stability ◽

Spectroscopic Studies ◽

Functional Theory ◽

Nlo Properties

Quantum mechanical analysis, spectroscopic (FT-IR, FT-Raman, UV-Visible) study, and HOMO-LUMO analysis of (1 S ,2 R )-2-amino-1-phenylpropan-1-ol using Density Functional Theory

Journal of Molecular Liquids ◽

10.1016/j.molliq.2017.01.096 ◽

2017 ◽

Vol 231 ◽

pp. 116-125 ◽

Cited By ~ 11

Author(s):

C. Charanya ◽

S. Sampathkrishnan ◽

N. Balamurugan

Keyword(s):

Density Functional ◽

Mechanical Analysis ◽

Quantum Mechanical ◽

Functional Theory ◽

Ft Ir ◽

Uv Visible ◽

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