Authors
Citation
L. Turker, AM1 treatment of some [2(2)](1,4)-cyclophane-fused tetraazaporphyrins, J MOL ST-TH, 530(1-2), 2000, pp. 119-124
Citations number
31
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280
→ ACNP
Volume
530
Issue
1-2
Year of publication
2000
Pages
119 - 124
Database
ISI
SICI code
0166-1280(20000918)530:1-2<119:ATOS[T>2.0.ZU;2-F
Abstract
AM1-type semiempirical molecular orbital calculations at the level of RHF a
pproach have bean performed on certain [2(2)](1,4)-cyclophane-fused tetraaz
aporphyrins having Be+2, Si+2, Si+4, Ge+2, Ge+4 and Zn+2 as the central ion
s. The geometries, stabilities and the frontier molecular orbital energies
were discussed. (C) 2000 Elsevier Science B.V. All rights reserved.