Decomposition analyses of the intermolecular interaction energies in two ππ stacking complexes: Quinhydrone and N,N,N′, N′-tetramethyl-P-diaminobenzene-chloranil complex

✍ Scribed by Yasuyuki Kurita; Chiyozo Takayama; Shizuya Tanaka

• Publisher: John Wiley and Sons
• Year: 1994
• Tongue: English
• Weight: 385 KB
• Volume: 15
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540150909

✦ Synopsis

Abstract

Although there is a similarity in the orbital interaction scheme between quinhydrone and N,N,N′,N′‐tetramethyl‐p‐diaminobenzene‐chloranil complex, the stacking conformations are different from each other. The former prefers the half‐stacked conformation, whereas the latter prefers the completely stacked conformation. We have done ab initio molecular orbital calculations and decomposition analyses of the intermolecular interaction energies to clarify the origin of the different stacking conformations. It was concluded that the main origin is the difference in the steric part of the interaction energies. © 1994 by John Wiley & Sons, Inc.