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Ab initio calculations on the inclusion complexation of cyclobis(paraquat-p-phenylene)

Authors

Zhang, KC Liu, L Mu, TW Guo, QX

Citation

Kc. Zhang et al., Ab initio calculations on the inclusion complexation of cyclobis(paraquat-p-phenylene), CHEM P LETT, 333(1-2), 2001, pp. 195-198

Citations number

Categorie Soggetti

Physical Chemistry/Chemical Physics

Journal title

CHEMICAL PHYSICS LETTERS

ISSN journal

00092614 → ACNP

Volume

333

Issue

1-2

Year of publication

2001

Pages

195 - 198

Database

ISI

SICI code

0009-2614(20010105)333:1-2<195:AICOTI>2.0.ZU;2-T

Abstract

Semiempirical PM3, ab initio HF/3-21g*, and DFT B3LYP/6-31g* calculations i n vacuum and in solution were performed on the inclusion complexation of cy clobis(paraquat-p-phenylene) with nine symmetric aromatic substrates. A goo d correlation was found between the theoretical stabilization energies and experimental free energy changes upon complexation, (C) 2001 Elsevier Scien ce B.V. All rights reserved.