JOURNAL OF MOLECULAR STRUCTURE, vol.407, pp.217-220, 1997 (Journal Indexed in SCI)
Article / Article
Title of Journal :
JOURNAL OF MOLECULAR STRUCTURE
cyclacene, cryptoannulenic effect, heat of formation, frontier molecular orbital energy, AM1 calculation, FORCE-FIELD, CORANNULENES, SIMULATION
Semiempirical molecular orbital calculations at the level of AM1 type were carried out on Huckel type cyclacenes having arenoid rings (R) of 2-10. It has been found that the cryptoannulenic effect highly influences the molecular orbital characteristics of these systems. (C) 1997 Elsevier Science B.V.