Vibrational and electronic properties of 4′-halomethyl-2-biphenylcarbonitrile compounds (original) (raw)

Ab initio/DFT electronic structure calculations, spectroscopic studies of 5-bromo-2-pyridinecarbonitrile – A comparative study

G. Velraj

Solid State Sciences, 2012

View PDFchevron_right

Vibrational spectroscopic investigations, DFT computations, nonlinear optical and other molecular properties of 3-bromo-5-fluorobenzonitrile

S. Jeyavijayan

Indian Journal of Pure & Applied Physics, 2018

View PDFchevron_right

Experimental and Theoretical Spectroscopic Investigations of 4-Bromo-3-methylbenzonitrile

Ganapathi Raman

Oriental Journal of Chemistry, 2018

View PDFchevron_right

Vibrational spectral investigation, NBO, first hyperpolarizability and UV-Vis spectral analysis of 3,5-dichlorobenzonitrile and m-bromobenzonitrile by ab initio and density functional theory methods

S. Jeyavijayan

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2015

View PDFchevron_right

Theoretical and experimental studies of vibrational spectra and thermodynamical analysis of 3′-bromopropiophenone and 4′-bromo-3-chloropropiophenone

Sethu Gunasekaran

Journal of Molecular Modeling

View PDFchevron_right

Molecular modeling and vibrational properties of 5-Bromobenzene-1, 3-dicarbonitrile using Density Functional Theory

Apoorva Dwivedi

View PDFchevron_right

Density functional theory calculations and vibrational spectra ofp-bromonitrobenzene

Alain Fritsch

Journal of Raman Spectroscopy, 2009

View PDFchevron_right

Vibrational Analysis and Non Linear Optical Activity of 3-fluoro-4-methylbenzonitrile

sugirtha suni

Oriental Journal of Chemistry

View PDFchevron_right

Ab initio HF, DFT and experimental (FT-IR) investigation of vibrational spectroscopy of P-N,N-dimethylaminobenzylidenemalononitrile (DBM)

Erol Taşal

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2011

View PDFchevron_right

FT-IR and FT-Raman spectral investigation, computed IR intensity and Raman activity analysis and frequency estimation analysis on 4-chloro-2-bromoacetophenone using HF and DFT calculations

sengeny periandy

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2011

View PDFchevron_right

Vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charges and structure determination of 2-bromo-4-chlorotoluene

S. Jeyavijayan

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2011

View PDFchevron_right

FT-IR and FT-Raman, UV spectroscopic investigation of 1-bromo-3-fluorobenzene using DFT (B3LYP, B3PW91 and MPW91PW91) calculations

sengeny periandy

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2011

View PDFchevron_right

Vibrational spectroscopic analysis of 2-chlorotoluene and 2-bromotoluene: a combined experimental and theoretical study

sengeny periandy

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2010

View PDFchevron_right

Density Functional Studies of 2-(4-bromophenyl)-2- (4-fluorophenylamino) acetonitrile

Sanjeev Trivedi

International Journal of Science and Research, 2015

View PDFchevron_right

FT-IR, FT-Raman, NMR and UV–Vis spectra and DFT calculations of 5-bromo-2-ethoxyphenylboronic acid (monomer and dimer structures)

Etem köse

View PDFchevron_right

IR and Raman spectra, density functional computations of vibrational spectrum, molecular geometry, atomic charges, and some molecular properties of 3‐aminobenzonitrile molecule

V.K. Rastogi

International Journal of Quantum Chemistry, 2006

View PDFchevron_right

A Theoretical Studies of 2-(4-bromophenyl)-2-(4- chlorophenylamino) acetonitrile by density functional theory

Sanjeev Trivedi

International Journal for Research in Applied Science & Engineering Technology, 2017

View PDFchevron_right

Spectroscopic (FTIR, FT-Raman), molecular electrostatic potential, NBO and HOMO-LUMO analysis of P-bromobenzene sulfonyl chloride based on DFT calculations

S. Jeyavijayan

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2015

View PDFchevron_right

DFT calculations and experimental FT-IR, FT-Raman, NMR, UV–Vis spectral studies of 3-fluorophenylboronic acid

Etem köse

View PDFchevron_right

Ab initio/DFT electronic structure calculations, spectroscopic studies and normal coordinate analysis of 2-chloro-5-bromopyridine

Tom Sundius, C. Hiremath

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2010

View PDFchevron_right

Experimental (FT-IR, FT-Raman, UV–Vis, 1 H and 13 C NMR) and computational (density functional theory) studies on 3-bromophenylboronic acid

Etem köse

View PDFchevron_right

Vibrational Spectral Analysis on FT-IR, FT- Raman, 1 H & 13 C NMR and UV-Visible using Density Functional Theory (DFT) investigation: Docking and Antibacterial Studies of 4- Carboxyphenylboronic acid

Dr. Sundari Sadayappan

International Journal of Research and Analytical Reviews (IJRAR), 2018

View PDFchevron_right

NBO, NLO, HOMO–LUMO, NMR and Electronic spectral study on 1-Bromo-4-Methyl Naphthalene Quantum Computational and Spectroscopic (FT-IR, FT-Raman) Methods

International Journal of Advanced Science and Engineering (IJASE)

View PDFchevron_right

Vibrational analysis of 4-chloro-3-nitrobenzonitrile by quantum chemical calculations

Fatih Ucun

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2013

View PDFchevron_right

Computational Studies on the Molecular Structure, Vibrational Spectra, Natural Bond Orbital, Molecular Electrostatic Potential and UV-Vis Analyses of (E)-3-(4-bromophenyl)-1-(3,4-dichlorophenyl)Prop-2-En-1-One

Ujval Gupta

Materials Focus, 2014

View PDFchevron_right

Vibrational spectra and DFT study of anti-cancer active molecule 2-(4-Bromophenyl)-1H-benzimidazole by normal coordinate analysis

Naghmana Rashid

Spectrochimica Acta Part A: Molecular and …, 2010

View PDFchevron_right

Experimental vibrational spectra (Raman, infrared) and DFT calculations on monomeric and dimeric structures of 2- and 6-bromonicotinic acid

Mehmet ÇINAR

Journal of Raman Spectroscopy, 2010

View PDFchevron_right

Experimental (FT-IR and FT-Raman) and theoretical (HF and DFT) investigation, IR intensity, Raman activity and frequency estimation analyses on 1-bromo-4-chlorobenzene

sengeny periandy

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2011

View PDFchevron_right

Molecular structure and vibrational spectra of 2,2',4,4',6-pentabromodiphenyl ether (BDE 100)

Bartosz Trzewik

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2017

View PDFchevron_right

4‐Aminobenzonitrile: ab initio calculations, FTIR and Raman spectra

V.K. Rastogi

Journal of Raman Spectroscopy, 2006

View PDFchevron_right

Vibrational Spectral Investigations, NLO and Homo LUMO Analysis of 4-Chloro-2, 6-Dibromoaniline

madeeha nadeem, Dr.k sambath kumar

View PDFchevron_right

Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV and NBO analysis of 2-chlorobenzonitrile by density functional method

akhil krishnan

Spectrochimica Acta Part A-molecular and Biomolecular Spectroscopy, 2011

View PDFchevron_right

Vibrational spectra, normal modes, ab initio and DFT calculations for 6-Chloro- and 7-Chloro-4-bromomethylcoumarins

Jayashree Tonannavar (Yenagi)

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2010

View PDFchevron_right