Ab initio theoretical study on a series of eight-pi electron, seven-, eight-, and nine-membered ring systems
三重大工・山形大教
○小関史朗，藤本一和，梅田宏明，豊田東雄
Abstract
８パイ電子を有する７員環，８員環および９員環の分子系における擬ヤーンテラー効果による構造非平面化の解析を6-31G(d)基底関数を用いたMCSCF+MRMP2計算により実行した．取り扱った分子系は，cycloheptatrienyl anion, azepine, oxepine, 1,3,5,7-tetrazocine, 1,5-diazocineおよびcyclononatetraenyl cationである．エネルギー成分解析により非平面化の主因子を明らかにする．
MCSCF+MRMP2 calculations using the 6-31G(d) basis sets have been carried out to analyze the pseudo-Jahn-Teller (pJT) distortion from planarity in the ground state of a series of eight-pi electron, seven-, eight-, and nine-membered ring systems: cycloheptatrienyl anion, azepine, oxepine, 1,3,5,7-tetrazocine, 1,5-diazocine, and cyclononatetraenyl cation. The energy component analysis will reveal the driving force of nonplanarity.