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

Density Functional ◽

Fukui Function ◽

Functional Theory ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman ◽

Methyl Pyridine

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 ◽

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 (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 and spectroscopic (FT-IR, FT-Raman,13C,1H NMR and UV) studies of 3,4-dihydroxy-l-phenylalanine using density functional theory

Molecular Simulation ◽

10.1080/08927022.2012.682279 ◽

2012 ◽

Vol 38 (12) ◽

pp. 987-1000 ◽

Cited By ~ 2

Author(s):

S. P. Vijaya Chamundeeswari ◽

E. James Jebaseelan Samuel ◽

N. Sundaraganesan

Keyword(s):

Molecular Structure ◽

1H Nmr ◽

Density Functional ◽

Functional Theory ◽

Ft Ir ◽

FT-IR, NMR, molecular structure, and HOMO-LUMO studies of 3,5-dimethyl-2-pyridylselenium compounds by density functional theory

Phosphorus Sulfur and Silicon and the Related Elements ◽

10.1080/10426507.2016.1244205 ◽

2017 ◽

Vol 192 (3) ◽

pp. 368-375

Author(s):

Neha Sharma ◽

Jaspreet S. Dhau ◽

Avtar Singh ◽

Amritpal Singh ◽

Ashok K. Malik

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Functional Theory ◽

Ft Ir ◽

Homo Lumo

Vibrational spectra (FT-IR and FT-Raman), molecular structure, natural bond orbital, and TD-DFT analysis of l-Asparagine Monohydrate by Density Functional Theory approach

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.05.040 ◽

2014 ◽

Vol 133 ◽

pp. 190-200 ◽

Cited By ~ 9

Author(s):

S. Sylvestre ◽

S. Sebastian ◽

S. Edwin ◽

M. Amalanathan ◽

S. Ayyapan ◽

...

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Natural Bond Orbital ◽

Theory Approach ◽

Functional Theory ◽

Td Dft ◽

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 ◽

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 ◽

Molecular structure, vibrational spectra, AIM, HOMO–LUMO, NBO, UV, first order hyperpolarizability, analysis of 3-thiophenecarboxylic acid monomer and dimer by Hartree–Fock and density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.10.008 ◽

2015 ◽

Vol 136 ◽

pp. 1227-1242 ◽

Cited By ~ 36

Author(s):

Noureddine Issaoui ◽

Houcine Ghalla ◽

S. Muthu ◽

H.T. Flakus ◽

Brahim Oujia

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

First Order ◽

Hartree Fock ◽

Homo Lumo

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 ◽