Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H, UV) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 4-[(4-aminobenzene) sulfonyl] aniline by ab initio HF and density functional method

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 92, Issue , 2012, Pages 154-163

  Muthu, S ^a   Uma Maheswari, J ^b  

^a SRI VENKATESWARA COLLEGE OF ENGINEERING   (India)

^b SCSVMV UNIVERSITY   (India)

Author keywords

4 (4 Aminobenzene) sulfonyl aniline; Charge delocalization; First order hyperpolarizability; NMR; UV visible; ZINDO

Indexed keywords

AB INITIO; BASIS SETS; CHARGE DELOCALIZATION; CONJUGATIVE INTERACTIONS; DENSITY-FUNCTIONAL METHODS; EQUILIBRIUM GEOMETRIES; FIRST ORDER; FIRST ORDER HYPERPOLARIZABILITY; FOURIER TRANSFORM INFRARED; FT-RAMAN; HARMONIC VIBRATIONAL FREQUENCIES; HF AND DFT; HYPER-POLARIZABILITY; INFRARED AND RAMAN SPECTRA; LUMO ENERGY; NATURAL BOND ORBITAL ANALYSIS; NBO ANALYSIS; NUCLEAR MAGNETIC RESONANCE CHEMICAL SHIFTS; POLARIZABILITIES; POTENTIAL ENERGY DISTRIBUTION; QUANTUM-MECHANICAL CALCULATION; QUANTUM-MECHANICAL STUDY; TITLE COMPOUNDS; UV-VIS SPECTRUM; UV-VISIBLE; ZINDO;

ANILINE; ELECTRONIC PROPERTIES; MOLECULES; NUCLEAR MAGNETIC RESONANCE; QUANTUM THEORY;

CALCULATIONS;

4 ((4 AMINOBENZENE)SULFONYL)ANILINE; 4-((4-AMINOBENZENE)SULFONYL)ANILINE; ANILINE DERIVATIVE; ANTIINFLAMMATORY AGENT;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; INFRARED SPECTROSCOPY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY; ULTRAVIOLET SPECTROPHOTOMETRY;

ANILINE COMPOUNDS; ANTI-INFLAMMATORY AGENTS; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; QUANTUM THEORY; SPECTROPHOTOMETRY, ULTRAVIOLET; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN;

EID: 84859540716     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2012.02.056     Document Type: Article

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