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

Ab Initio ◽

Density Functional ◽

Functional Theory ◽

First Order ◽

Ft Ir ◽

Homo Lumo ◽

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, 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 ◽

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 ◽

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 ◽

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 ◽

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 studies on the structure, spectra (FT-IR, FT-Raman, and UV) and first order molecular hyperpolarizability of 2-hydroxy-3-methoxy-N-(2-chloro-benzyl)-benzaldehyde-imine: Comparison to experimental data

Vibrational Spectroscopy ◽

10.1016/j.vibspec.2012.11.005 ◽

2013 ◽

Vol 64 ◽

pp. 134-147 ◽

Cited By ~ 29

Author(s):

Parag Agarwal ◽

Neetu Choudhary ◽

Archana Gupta ◽

Poonam Tandon

Keyword(s):

Experimental Data ◽

Density Functional ◽

Functional Theory ◽

First Order ◽

Molecular Hyperpolarizability ◽

Ft Ir ◽

Molecular Structure, Optimized Geometry, HOMO-LUMO Energy and Mulliken Charges of a New Schiff Base 2-(Naphthalen-2-yliminomethyl) Phenol by ab Initio and Density Functional Theory Calculations

Indian Journal Of Applied Research ◽

10.15373/2249555x/aug2013/25 ◽

2011 ◽

Vol 3 (8) ◽

pp. 78-81 ◽

Cited By ~ 8

Author(s):

C. Arunagiri C. Arunagiri ◽

◽

A. Subashini A. Subashini ◽

M. Saranya M. Saranya ◽

P. Thomas Muthiah

Keyword(s):

Molecular Structure ◽

Schiff Base ◽

Ab Initio ◽

Density Functional ◽

Lumo Energy ◽

Functional Theory ◽

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 ◽