An ab initio treatment on some isomeric structures of a small pseudocyclacene

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.637, pp.109-113, 2003 (SCI-Expanded) identifier identifier


At the level of 6-31G (RHF) type ab initio calculations, some structures isomeric with the pseudocyclacene are considered. Some structures have the same or almost the same energy values. This situation causes the pseudocyclacene structure to be vague at the level of calculations. (C) 2003 Elsevier B.V. All rights reserved.