Experimental and theoretical assignment of the vibrational spectra of triazoles and benzotriazoles. Identification of IR marker bands and electric response properties

Journal of Molecular Modeling

Volumn 20, Issue 3, 2014, Pages

  Aziz, Saadullah G ^a   Elroby, Shabaan A ^a,c   Alyoubi, Abdulrahman ^a   Osman, Osman I ^a   Hilal, Rifaat ^a,b  

^a KING ABDULAZIZ UNIVERSITY   (Saudi Arabia)

^b CAIRO UNIVERSITY   (Egypt)

^c Beni Suef University   (Egypt)

Author keywords

DFT calculations; IR spectra; Laplacian of the electron density; Polarizibility and hyperpolarizability; Triazoles

Indexed keywords

1,2,3 TRIAZOLE DERIVATIVE; 1,2,4 TRIAZOLE DERIVATIVE; BENZOTRIAZOLE DERIVATIVE; HYDROGEN; TRIAZOLE DERIVATIVE; BENZOTRIAZOLE;

AB INITIO CALCULATION; ARTICLE; ATOM; DENSITY FUNCTIONAL THEORY; ELECTRIC ACTIVITY; ENERGY; HYPERPOLARIZABILITY; INFRARED SPECTROSCOPY; ISOMER; MOLECULAR INTERACTION; MOLECULE; POLARIZATION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM THEORY; SOLID STATE; SPECTROMETER; VIBRATION; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; ELECTRON TRANSPORT; ISOMERISM; METHODOLOGY;

ELECTRON TRANSPORT; ELECTRONS; ISOMERISM; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; TRIAZOLES; VIBRATION;

EID: 84899091779     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-014-2078-y     Document Type: Article

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