Tridimensional structure of the zinc cyanide ion [Zn-27(CN)(55)](-) determined by quantum mechanical calculations (QMC) as a complementary method to force field (FF)

Authors
Isea, R Rivas, C Vegas, A
Citation
R. Isea et al., Tridimensional structure of the zinc cyanide ion [Zn-27(CN)(55)](-) determined by quantum mechanical calculations (QMC) as a complementary method to force field (FF), J MOL ST-TH, 507, 2000, pp. 193-196
Citations number
4
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
507
Year of publication
2000
Pages
193 - 196
Database
ISI
SICI code
0166-1280(20000724)507:<193:TSOTZC>2.0.ZU;2-F
Abstract
The aim of this work was to determine the lowest energy conformation of the [Zn-27(CN)(55)](-) ion using ab initio SCF techniques. The theory on atoms in molecules was used to characterize both the normal bonds and the interm olecular interactions responsible for the helical structure type. (C) 2000 Elsevier Science B.V. All rights reserved.