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Titolo:
STRUCTURAL-PROPERTIES AND POTENTIAL REACTIVITY OF SUBSTITUTED 3-AROYLDITHIOCARBAZATES
Autore:
XANTHOPOULOS CE; TZAVELLAS LC; HARISTOS DA; KATSOULOS GA;
Indirizzi:
ARISTOTLE UNIV,DEPT CHEM,APPL QUANTUM CHEM LAB GR-54006 THESSALONIKI GREECE ARISTOTLE UNIV,DEPT CHEM,APPL QUANTUM CHEM LAB GR-54006 THESSALONIKI GREECE ARISTOTLE UNIV,DEPT CHEM,INORGAN CHEM LAB GR-54006 THESSALONIKI GREECE
Titolo Testata:
Structural chemistry
fascicolo: 3, volume: 5, anno: 1994,
pagine: 147 - 154
SICI:
1040-0400(1994)5:3<147:SAPROS>2.0.ZU;2-U
Fonte:
ISI
Lingua:
ENG
Soggetto:
METAL-COMPLEXES; DITHIOCARBAZIC ACIDS;
Keywords:
3-AROYLDITHIOCARBAZATES; PKA CONSTANTS; PM3 MOLECULAR ORBITAL CALCULATIONS; PROTON AFFINITIES; PROTONATION SITES;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
37
Recensione:
Indirizzi per estratti:
Citazione:
C.E. Xanthopoulos et al., "STRUCTURAL-PROPERTIES AND POTENTIAL REACTIVITY OF SUBSTITUTED 3-AROYLDITHIOCARBAZATES", Structural chemistry, 5(3), 1994, pp. 147-154

Abstract

A series of substituted 3-aroyldithiocarbazates has been synthesized and studied. The corresponding acid dissociation constants have been determined potentiometrically. Semiempirical PM3 molecular orbital calculations suggest the existence of several tautomeric forms of the compounds. Geometrical parameters, proton affinities. and static reactivity indices have been examined. Structural properties and protonation sites are well described by calculations. The strong correlations between the pK(a) values and the Hammett sigma constants as well as the N(3)calculated proton affinities indicate that the N(3) atom is the most probable protonation site. The thermodynamics of the protonation process are mainly controlled by HOMO-LUMO rather than electrostatic interactions. According to PM3 results, 3-aroyldithiocarbazic acid should bequite stable in the gas phase, while a mechanism for its decomposition in solution is proposed.

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Documento generato il 03/12/20 alle ore 15:19:34