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

Density Functional ◽

Mechanical Analysis ◽

Quantum Mechanical ◽

Functional Theory ◽

Ft Ir ◽

Uv Visible ◽

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 ◽

Density Functional Theory Calculations ◽

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 ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

First Order ◽

Ft Ir ◽

Homo Lumo ◽

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

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 ◽

Spectroscopic (FT-IR, FT-Raman and UV–Visible) investigations, NMR chemical shielding anisotropy (CSA) parameters of 2,6-Diamino-4-chloropyrimidine for dye sensitized solar cells using density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.10.049 ◽

2015 ◽

Vol 136 ◽

pp. 1557-1568 ◽

Cited By ~ 5

Author(s):

E. Gladis Anitha ◽

S. Joseph Vedhagiri ◽

K. Parimala

Keyword(s):

Density Functional ◽

Dye Sensitized Solar Cells ◽

Chemical Shielding ◽

Functional Theory ◽

Dye Sensitized ◽

Ft Ir ◽

Uv Visible ◽

Sensitized Solar Cells ◽

The spectroscopic (FT-IR, FT-Raman, dispersive Raman and NMR) study of ethyl-6-chloronicotinate molecule by combined density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.09.007 ◽

2016 ◽

Vol 153 ◽

pp. 754-770 ◽

Cited By ~ 5

Author(s):

Mehmet Karabacak ◽

Zuhre Calisir ◽

Mustafa Kurt ◽

Etem Kose ◽

Ahmet Atac

Keyword(s):

Density Functional ◽

Functional Theory ◽

Nmr Study ◽

Ft Ir ◽

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 ◽

Spectroscopic studies (FT-IR, FT-Raman, UV–Visible), normal co-ordinate analysis, first-order hyperpolarizability and HOMO, LUMO studies of 3,4-dichlorobenzophenone by using Density Functional Methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.07.001 ◽

2015 ◽

Vol 151 ◽

pp. 644-654 ◽

Cited By ~ 4

Author(s):

K. Venkata Prasad ◽

K. Samatha ◽

D. Jagadeeswara Rao ◽

C. Santhamma ◽

S. Muthu ◽

...

Keyword(s):

Density Functional ◽

Spectroscopic Studies ◽

First Order ◽

Density Functional Methods ◽

Functional Methods ◽

Ft Ir ◽

Uv Visible ◽

Homo Lumo ◽

Spectroscopic (NMR, UV, FT-IR and FT-Raman) analysis and theoretical investigation of nicotinamide N-oxide with density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.08.027 ◽

2011 ◽

Vol 83 (1) ◽

pp. 250-258 ◽

Cited By ~ 22

Author(s):

Ahmet Atac ◽

Mehmet Karabacak ◽

Etem Kose ◽

Caglar Karaca

Keyword(s):

Theoretical Investigation ◽

Density Functional ◽

Functional Theory ◽

Raman Analysis ◽

Ft Ir ◽

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 ◽