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

2-Allyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide (ABIOD) has been studied by matrix-isolation infrared spectroscopy and quantum chemical calculations. A conformational search on the B3LYP/6-311++G(3df,3pd) potential energy surface of the molecule demonstrated the existence of three conformers, Sk, S...

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Bibliographic Details
Main Author: Gómez-Zavaglia, A. (author)
Other Authors: Kaczor, A. (author), Coelho, Daniela (author), Cristiano, Maria Lurdes Santos (author), Fausto, R. (author)
Format: article
Language:eng
Published: 2014
Subjects:
Benzisothiazoles
Molecular structure
IR spectra
Matrix isolation
Molecular orbital calculations
Online Access:http://hdl.handle.net/10400.1/4263
Country:Portugal
Oai:oai:sapientia.ualg.pt:10400.1/4263

Internet

http://hdl.handle.net/10400.1/4263

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