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LOCAL-DENSITY FUNCTIONAL THEORY ANALYSIS OF THE STRUCTURES AND ENERGIES OF THE ISOMERS OF LOW-SPIN [NI(CYCLAM)](2+)

Authors

ADAM KR ATKINSON IM LINDOY LF

Citation

Kr. Adam et al., LOCAL-DENSITY FUNCTIONAL THEORY ANALYSIS OF THE STRUCTURES AND ENERGIES OF THE ISOMERS OF LOW-SPIN [NI(CYCLAM)](2+), Inorganic chemistry, 36(3), 1997, pp. 480

Citations number

Categorie Soggetti

Chemistry Inorganic & Nuclear

Journal title

Inorganic chemistry → ACNP

ISSN journal

00201669

Volume

Issue

Year of publication

1997

Database

ISI

SICI code

0020-1669(1997)36:3<480:LFTAOT>2.0.ZU;2-K

Abstract

Density functional theory calculations using the SVWN5 functional and the 6-311G basis sets have been found to successfully model the geome tries of the trans-I to trans-V configurational isomers of low-spin [N i-(cyclam)](2+). The relative energies of the (gas-phase) isomers is s imilar to that determined by simple molecular mechanics investigations .