Conformational and structural analysis of 2-allyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide as probed by matrix-isolation spectroscopy and quantum chemical calculations

Journal of Molecular Structure

Volumn 919, Issue 1-3, 2009, Pages 271-276

  Gómez Zavaglia, Andrea ^a,b   Kaczor, Agnieszka ^a,c   Coelho, Daniela ^a,d   Cristiano, M Lurdes S ^d   Fausto, Rui ^a  

^a UNIVERSITY OF COIMBRA   (Portugal)

^b UNIVERSIDAD DE BUENOS AIRES   (Argentina)

^c JAGIELLONIAN UNIVERSITY   (Poland)

^d UNIVERSITY OF ALGARVE   (Portugal)

Author keywords

Benzisothiazoles; IR spectra; Matrix isolation; Molecular orbital calculations; Molecular structure

Indexed keywords

ARGON; CONFORMATIONS; INERT GASES; MOLECULAR MODELING; MOLECULAR ORBITALS; MOLECULAR STRUCTURE; MOLECULES; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; PROGRAMMING THEORY; QUANTUM CHEMISTRY; SPECTROSCOPIC ANALYSIS; SPECTRUM ANALYSIS; STRUCTURAL ANALYSIS;

ALLYL GROUPS; ARGON MATRICES; BENZISOTHIAZOLES; CONFORMATIONAL INTERCONVERSION; CONFORMATIONAL SEARCHES; ENERGY SURFACES; GASEOUS PHASE; INFRARED SPECTRUM; IR SPECTRA; MATRIX DEPOSITIONS; MATRIX ISOLATION; MATRIXES; MOLECULAR ORBITAL CALCULATIONS; QUANTUM CHEMICAL CALCULATIONS; RELATIVE ENERGIES; SIMULATED SPECTRUM;

INFRARED SPECTROSCOPY;

EID: 58849157646     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2008.09.013     Document Type: Article

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