Vibrational spectra, NBO analysis, HOMO–LUMO and first hyperpolarizability of 2-{[(2-Methylprop-2-en-1-yl)oxy]methyl}-6-phenyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione, a potential chemotherapeutic agent based on density functional theory calculations

Vibrational Spectra ◽

Density Functional ◽

Chemotherapeutic Agent ◽

Nbo Analysis ◽

Functional Theory ◽

Agent Based ◽

Molecular conformational analysis, vibrational spectra, NBO analysis and first hyperpolarizability of (2E)-3-phenylprop-2-enoic anhydride based on density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.02.194 ◽

2014 ◽

Vol 128 ◽

pp. 638-646 ◽

Cited By ~ 13

Author(s):

Y. Sheena Mary ◽

K. Raju ◽

C. Yohannan Panicker ◽

Abdulaziz A. Al-Saadi ◽

Thies Thiemann ◽

...

Keyword(s):

Conformational Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Nbo Analysis ◽

Functional Theory

Molecular conformational analysis, vibrational spectra, NBO analysis and first hyperpolarizability of (2E)-3-(3-chlorophenyl)prop-2-enoic anhydride based on density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.04.111 ◽

2014 ◽

Vol 131 ◽

pp. 471-483 ◽

Cited By ~ 24

Author(s):

Y. Sheena Mary ◽

K. Raju ◽

C. Yohannan Panicker ◽

Abdulaziz A. Al-Saadi ◽

Thies Thiemann

Keyword(s):

Conformational Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Nbo Analysis ◽

Functional Theory

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 Raman

Molecular conformational analysis, vibrational spectra, NBO, NLO, HOMO–LUMO and molecular docking studies of ethyl 3-( E )-(anthracen-9-yl)prop-2-enoate based on density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.05.092 ◽

2015 ◽

Vol 150 ◽

pp. 533-542 ◽

Cited By ~ 16

Author(s):

Y. Sheena Mary ◽

Hema Tresa Varghese ◽

C. Yohannan Panicker ◽

Thies Thiemann ◽

Abdulaziz A. Al-Saadi ◽

...

Keyword(s):

Molecular Docking ◽

Conformational Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Docking Studies ◽

Functional Theory ◽

Molecular Docking Studies ◽

2-Acetyl-5-chloro-thiophene thiosemicarbazone and its nickel(II) and zinc(II) complexes: Hirshfeld surface analysis and Density Functional Theory calculations for molecular geometry, vibrational spectra and HOMO-LUMO studies

Turkish Computational and Theoretical Chemistry ◽

10.33435/tcandtc.843329 ◽

2021 ◽

Vol 5 (1) ◽

pp. 27-38

Author(s):

Betül ŞEN

Keyword(s):

Surface Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Molecular Geometry ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Functional Theory ◽

Optimized Molecular Geometries, Internal Coordinates, Vibrational Analysis, Thermodynamic Properties, First Hyperpolarizability and HOMO–LUMO Analysis of Duroquinone Using Density Functional Theory and Hartree–Fock Method

Russian Journal of Physical Chemistry B ◽

10.1134/s1990793121090116 ◽

2021 ◽

Vol 15 (S1) ◽

pp. S22-S31

Author(s):

Sarvendra Kumar ◽

Surbhi ◽

M. K. Yadav

Keyword(s):

Thermodynamic Properties ◽

Density Functional ◽

Vibrational Analysis ◽

Functional Theory ◽

Hartree Fock ◽

Internal Coordinates ◽

Molecular structure, vibrational spectra, NBO analysis, first hyperpolarizability, and HOMO, LUMO studies of mesityl chloride by density functional methods

Journal of Molecular Structure ◽

10.1016/j.molstruc.2011.10.035 ◽

2012 ◽

Vol 1007 ◽

pp. 136-145 ◽

Cited By ~ 21

Author(s):

V. Balachandran ◽

K. Parimala

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Nbo Analysis ◽

Density Functional Methods ◽

Functional Methods ◽

Molecular conformational analysis, vibrational spectra and normal coordinate analysis of trans-1,2-bis(3,5-dimethoxy phenyl)-ethene based on density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.11.077 ◽

2014 ◽

Vol 122 ◽

pp. 375-386 ◽

Cited By ~ 6

Author(s):

Lynnette Joseph ◽

D. Sajan ◽

K. Chaitanya ◽

Jayakumary Isac

Keyword(s):

Conformational Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Normal Coordinate Analysis ◽

Normal Coordinate ◽

Functional Theory

Vibrational assignment, HOMO–LUMO and NBO analysis of (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol by density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.04.025 ◽

2014 ◽

Vol 130 ◽

pp. 466-479 ◽

Cited By ~ 6

Author(s):

K. Rajalakshmi ◽

S. Gunasekaran ◽

S. Kumaresan

Keyword(s):

Density Functional ◽

Nbo Analysis ◽

Vibrational Assignment ◽

Functional Theory ◽

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 ◽