Structural and electronic properties of borazine cyclacenes

Authors
Erkoc, S
Citation
S. Erkoc, Structural and electronic properties of borazine cyclacenes, J MOL ST-TH, 540, 2001, pp. 153-156
Citations number
12
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
540
Year of publication
2001
Pages
153 - 156
Database
ISI
SICI code
0166-1280(20010504)540:<153:SAEPOB>2.0.ZU;2-T
Abstract
The structural and electronic properties of borazine cyclacenes (BNn) have been investigated by performing semiempirical molecular orbital self-consis tent field calculations at the level of AM1 method within the RHF formulati on. It has been found that as the number of borazine rings increases in the arenoid belt the structures become more exothermic. (C) 2001 Elsevier Scie nce B.V. All rights reserved.