Theoretical study of mono- and dithiocarbazic acid derivatives |
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| Authors: | Aldo Amore-Bonapasta Claudio Battistoni Andrea Lapiccirella |
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| Affiliation: | Laboratorio di Teoria e Struttura Elettronica e Comportamento Spettrochimico dei Composti di Coordinazione, C.N.R., Via Montorio Romano 36, 00131 RomeItaly |
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| Abstract: | The patterns of charge distribution in a series of derivatives of thiocarbazic acid are studied by means of several theoretical LCAO-MO methods: ab initio minimal basis-set, CNDO/2, INDO and EHT. Correlations are made between the electronic structures obtained from the calculations, the nature of the different substituents and some experimental IR, X-ray and XPS results. |
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| Keywords: | Present address Sperry-UNIVAC Sperry Rand Italia S.p.A. Via Cristoforo Colombo 112 Rome Italy. |
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