Theoretical Study Of The Force Field And Vibrational Assignments Of Thioacetamide And Its Deuterated Analogues.

dc.creatorHase, Y
dc.date2000-May
dc.date2015-11-27T12:23:00Z
dc.date2015-11-27T12:23:00Z
dc.date.accessioned2018-03-29T00:55:01Z
dc.date.available2018-03-29T00:55:01Z
dc.identifierSpectrochimica Acta. Part A, Molecular And Biomolecular Spectroscopy. v. 56, n. 6, p. 1035-44, 2000-May.
dc.identifier1386-1425
dc.identifier
dc.identifierhttp://www.ncbi.nlm.nih.gov/pubmed/10845533
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/194759
dc.identifier10845533
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1294992
dc.descriptionThe harmonic force field of thioacetamide has been obtained by Hartree-Fock level ab initio calculations using the 4-31G(d) basis set. The force constants have been scaled to reproduce the infrared fundamental bands of argon matrix isolated CH3CSNH2 and CD3CSNH2. Normal coordinate calculations based on the scaled force field suggested the co-presence of cis-CH3CSNHD and trans-CH3CSNHD in the infrared spectrum measured for CH3CSND2. The prediction of the fundamental bands was made for CD3CSND2, cis-CD3CSNHD and trans-CD3CSNHD.
dc.description56
dc.description1035-44
dc.languageeng
dc.relationSpectrochimica Acta. Part A, Molecular And Biomolecular Spectroscopy
dc.relationSpectrochim Acta A Mol Biomol Spectrosc
dc.rightsfechado
dc.rights
dc.sourcePubMed
dc.subjectDeuterium
dc.subjectModels, Chemical
dc.subjectModels, Theoretical
dc.subjectSpectrophotometry, Infrared
dc.subjectStereoisomerism
dc.subjectThioacetamide
dc.titleTheoretical Study Of The Force Field And Vibrational Assignments Of Thioacetamide And Its Deuterated Analogues.
dc.typeArtículos de revistas


Este ítem pertenece a la siguiente institución