Authors
Citation
L. Turker, PM3 treatment of monoazacyclacenes, J MOL ST-TH, 492, 1999, pp. 159-163
Citations number
31
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280
→ ACNP
Volume
492
Year of publication
1999
Pages
159 - 163
Database
ISI
SICI code
0166-1280(19991129)492:<159:PTOM>2.0.ZU;2-Q
Abstract
Semi-empirical molecular orbital treatment at the level of PM3 type calcula
tions was performed on the Huckel type monoazacyclacenes having nitrogen at
om at the peri-position. The effect of nitrogen substitution is found to be
stabilizing. Monoazacyclacenes, as their parent cyclacenes, exhibit the fi
rst order cryptoannulenic effect. (C) 1999 Elsevier Science B.V. All rights
reserved.