The molecular and electronic structure of nickelatetrazole - A theoreticalstudy

Citation
D. Kurz et al., The molecular and electronic structure of nickelatetrazole - A theoreticalstudy, Z ANORG A C, 627(8), 2001, pp. 1895-1900
Citations number
18
Categorie Soggetti
Inorganic & Nuclear Chemistry
Journal title
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
ISSN journal
00442313 → ACNP
Volume
627
Issue
8
Year of publication
2001
Pages
1895 - 1900
Database
ISI
SICI code
0044-2313(200108)627:8<1895:TMAESO>2.0.ZU;2-G
Abstract
Nickelatetrazoles have been proposed as intermediates in the course of the photoreaction of Ni-II complexes of [NiP2(N-3)(2)] constitution (P-2: mono- or diphosphane ligands). However, any metallatetrazoles as well as their o rganic analogue, 5H-carbatetrazole, could neither be prepared nor identifie d up to now. Based on density functional theory (DFT) calculations, predict ions are given concerning the molecular and electronic structure of tetrazo les. While 5H-tetrazole is indeed a rather unstable species, metallatetrazo le moieties in square-planar d(8) transition metal complexes should be expe rimentally accessible.