Molecular Structure, Spectroscopic (FT-IR, FT-Raman, 13C and 1H NMR) Analysis, HOMO-LUMO Energies, Mulliken, MEP and Thermal Properties of New Chalcone Derivative by DFT Calculation

Materials Today Proceedings ◽

10.1016/j.matpr.2019.02.078 ◽

2019 ◽

Vol 8 ◽

pp. 37-46 ◽

Cited By ~ 4

Author(s):

M. Krishna Priya ◽

B.K. Revathi ◽

V. Renuka ◽

S. Sathya ◽

P. Samuel Asirvatham

Keyword(s):

Molecular Structure ◽

Thermal Properties ◽

1H Nmr ◽

Dft Calculation ◽

Nmr Analysis ◽

Chalcone Derivative ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman

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Molecular structure interpretation, spectroscopic (FT-IR, FT-Raman), electronic solvation (UV–Vis, HOMO-LUMO and NLO) properties and biological evaluation of (2E)-3-(biphenyl-4-yl)-1-(4-bromophenyl)prop-2-en-1-one: Experimental and computational modeling approach

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2019.117609 ◽

2020 ◽

Vol 226 ◽

pp. 117609 ◽

Cited By ~ 8

Author(s):

A. Thamarai ◽

R. Vadamalar ◽

M. Raja ◽

S. Muthu ◽

B. Narayana ◽

...

Keyword(s):

Molecular Structure ◽

Computational Modeling ◽

Biological Evaluation ◽

Nlo Properties ◽

Modeling Approach ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman

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Molecular structure, spectroscopic (FT-IR, FT-Raman) studies and first-order molecular hyperpolarizabilities, HOMO–LUMO, NBO analysis of 2-hydroxy-p-toluic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.11.052 ◽

2013 ◽

Vol 104 ◽

pp. 114-129 ◽

Cited By ~ 25

Author(s):

V. Balachandran ◽

A. Nataraj ◽

T. Karthick

Keyword(s):

Molecular Structure ◽

Nbo Analysis ◽

First Order ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman

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Molecular structure, spectroscopy (FT-IR, FT-Raman), thermodynamic parameters, molecular electrostatic potential and HOMO-LUMO analysis of 2, 6-dichlorobenzamide

Journal of Molecular Structure ◽

10.1016/j.molstruc.2015.12.031 ◽

2016 ◽

Vol 1108 ◽

pp. 307-314 ◽

Cited By ~ 15

Author(s):

Yaping Tao ◽

Ligang Han ◽

Xiaofeng Li ◽

Yunxia Han ◽

Zhaojun Liu

Keyword(s):

Molecular Structure ◽

Thermodynamic Parameters ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman

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Molecular structure, vibrational spectral assignments (FT-IR and FT-RAMAN), NMR, NBO, HOMO-LUMO and NLO properties of O-methoxybenzaldehyde based on DFT calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2016.01.068 ◽

2016 ◽

Vol 1111 ◽

pp. 151-156 ◽

Cited By ~ 31

Author(s):

P. Vennila ◽

M. Govindaraju ◽

G. Venkatesh ◽

C. Kamal

Keyword(s):

Molecular Structure ◽

Dft Calculations ◽

Nlo Properties ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman

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FT-IR, FT-Raman, UV, NMR spectra, molecular structure, ESP, NBO and HOMO–LUMO investigation of 2-methylpyridine 1-oxide: A combined experimental and DFT study

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.09.023 ◽

2014 ◽

Vol 118 ◽

pp. 438-447 ◽

Cited By ~ 15

Author(s):

D. Shoba ◽

S. Periandi ◽

S. Boomadevi ◽

S. Ramalingam ◽

E. Fereyduni

Keyword(s):

Molecular Structure ◽

Nmr Spectra ◽

Dft Study ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman

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Molecular structure, spectroscopic (FT-IR, FT-Raman, 13C and 1H NMR, UV), polarizability and first-order hyperpolarizability, HOMO and LUMO analysis of 4′-methylbiphenyl-2-carbonitrile

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.11.051 ◽

2012 ◽

Vol 87 ◽

pp. 273-285 ◽

Cited By ~ 23

Author(s):

Mehmet Karabacak ◽

Erkan Yilan

Keyword(s):

Molecular Structure ◽

1H Nmr ◽

First Order ◽

Homo And Lumo ◽

Ft Ir ◽

Ft Raman

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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 Theory ◽

Density Functional ◽

Fukui Function ◽

Functional Theory ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman ◽

Methyl Pyridine

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Molecular structure, vibrational analysis (FT-IR, FT-Raman), NMR, UV, NBO and HOMO–LUMO analysis of N,N-Diphenyl Formamide based on DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.11.057 ◽

2015 ◽

Vol 139 ◽

pp. 521-532 ◽

Cited By ~ 7

Author(s):

R. Mathammal ◽

N.R. Monisha ◽

S. Yasaswini ◽

V. Krishnakumar

Keyword(s):

Molecular Structure ◽

Dft Calculations ◽

Vibrational Analysis ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman

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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 ◽

Density Functional Theory ◽

1H Nmr ◽

Density Functional ◽

Functional Theory ◽

Ft Ir ◽

Ft Raman

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Molecular structure, spectroscopic (FT-IR, FT-Raman), NBO and HOMO–LUMO analyses, computation of thermodynamic functions for various temperatures of 2, 6-dichloro-3-nitrobenzoic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.03.021 ◽

2013 ◽

Vol 110 ◽

pp. 130-140 ◽

Cited By ~ 16

Author(s):

V. Balachandran ◽

G. Santhi ◽

V. Karpagam ◽

A. Lakshmi

Keyword(s):

Molecular Structure ◽

Thermodynamic Functions ◽

Nitrobenzoic Acid ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman

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