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Titolo:
BINUCLEAR PLATINUM(II) TRIAZOLOPYRIMIDINE BRIDGED COMPLEXES - PREPARATION, CRYSTAL-STRUCTURE, NMR-SPECTROSCOPY, AND AB-INITIO MO INVESTIGATION ON THE BONDING NATURE OF THE PT(II)CENTER-DOT-CENTER-DOT-CENTER-DOT-PT(II) INTERACTION IN THE MODEL-COMPOUND (PT-2[NHCHN(C(CH2)(CH3))](4))
Autore:
NAVARRO JAR; ROMERO MA; SALAS JM; QUIROS M; ELBAHRAOUI J; MOLINA J;
Indirizzi:
UNIV GRANADA,DEPT QUIM INORGAN E-18071 GRANADA SPAIN UNIV GRANADA,DEPT QUIM INORGAN E-18071 GRANADA SPAIN UNIV GRANADA,LAB MODELIZAC & DISENO MOL E-18071 GRANADA SPAIN
Titolo Testata:
Inorganic chemistry
fascicolo: 26, volume: 35, anno: 1996,
pagine: 7829 - 7835
SICI:
0020-1669(1996)35:26<7829:BPTBC->2.0.ZU;2-V
Fonte:
ISI
Lingua:
ENG
Soggetto:
METAL-METAL INTERACTIONS; ALPHA-PYRIDONE BLUE; X-RAY STRUCTURE; HETERONUCLEAR COMPLEXES; CYTOSINE NUCLEOBASE; MAGNETIC-PROPERTIES; MOLECULAR-STRUCTURE; TRANSITION-METAL; OXIDATION-STATE; 2 METALS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
81
Recensione:
Indirizzi per estratti:
Citazione:
J.A.R. Navarro et al., "BINUCLEAR PLATINUM(II) TRIAZOLOPYRIMIDINE BRIDGED COMPLEXES - PREPARATION, CRYSTAL-STRUCTURE, NMR-SPECTROSCOPY, AND AB-INITIO MO INVESTIGATION ON THE BONDING NATURE OF THE PT(II)CENTER-DOT-CENTER-DOT-CENTER-DOT-PT(II) INTERACTION IN THE MODEL-COMPOUND (PT-2[NHCHN(C(CH2)(CH3))](4))", Inorganic chemistry, 35(26), 1996, pp. 7829-7835

Abstract

A condensation reaction between two cis-[PtCl2(Hmtpo)(2)] (where Hmtpo = 7-H-5-methyl-7-oxo[1,2,4]triazolo[1,5a]pyrimidine) molecules takesplace in neutral aqueous media, giving [Pt2Cu-mtpo)(4)]. 4H(2)O (1). The X-ray structure of the recrystallization product of 1 in DMSO:EtOH(1:1) (DMSO =, dimethyl sulfoxide), namely, [Pt2Cu-mtpo)(4)]. 2DMSO (2) has been determined. Compound 2 crystallizes in the orthorhombic space group Pbcn with unit cell dimensions a = 14.207(3) Angstrom, b = 15.187(3) Angstrom, c = 17.165(3) Angstrom, and Z = 4. The molecular structure shows that the two Pt atoms are bridged by four mtpo ligands. Thus, it presents two face to face PtN4 units with a Pt ... Pt 2.744(2) Angstrom separation. Compound 1 has also been characterized by H-1 and Pt-195 NMR. The very short Pt(II)... Pt(II) contact suggests an interaction between the two metal centers, supported by the great deshielding observed for the platinum nuclei in the Pt-195 NMR spectrum (delta = -2005 ppm) compared to a Pt(II) in a typical N-4 environment. In order to make an approach to the possible bonding nature of the Pt(II) Pt(II) interaction, a theoretical analysis has been performed on the basis of the properties of the electronic charge density distribution, derived from ab initio MO calculations for the model compound {Pt-2[NHCHN(C(CH2)(CH3))]4} using RHF/LANL2DZ and B3LYP/LANL2DZ wave functions; both take into account relativistic effects and the second electronic correlation also. A significant directional interaction between the two metal centers has been found. Thus, a bond critical point appears between the two platinum nuclei, with a density of charge rho(b) = 0.056, e . bohr(-3), which is half of that found for the platinum nitrogen bond. Moreover, a value of the energy density, E(d)(r(b)) < 0 (E(d)(r) = -0.0175 hartree . bohr(-3)), at this point, shows the bonding nature of the interaction.

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Documento generato il 02/07/20 alle ore 19:17:55