Density Functional Theory Studies on Interaction Between Calix[4]bipyrrole and Halide Anions

Chem. J. Chinese Universities ›› 2006, Vol. 27 ›› Issue (2): 332.

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Density Functional Theory Studies on Interaction Between Calix[4]bipyrrole and Halide Anions

CHEN Dong-Hui¹,CHEN Pei-Quan^2,3,4,SUN Hong\|Wei^1,3*,CHEN Lan¹,SHEN Rong-Xin¹,YUAN Jing¹, YUAN Man-Xue¹, LAI Chen-|Ming^1,3, LI Zhen-|Ming^2,3,4

1. Department of Chemistry, 2. Institute of Elemento\|Organic Chemistry, 3. State Key Laboratory of
Elemento\|Organic Chemistry, 4. Institute of Scientific Computing, Nankai University, Tianjin 300071, China

Received:2004-12-15 Online:2006-02-10 Published:2006-02-10
Contact: SUN Hong-We,E-mail: sunhw@nankai.edu.cn

Abstract

Abstract:

A new class of calix[4]pyrrole analogue containing bipyrrole show a good affinity for halide anions. calix[4]bipyrrole and its complexes with the halide anions were investigated by density functional theory(B3LYP) at the 6\|31G* and LANL2DZ level. It was shown that calix[4]bipyrrole and halide anions can form highly symmetric complexes by eight intermolecular hydrogen bonds. The interaction between calix[4]bipyrrole and halide anions decreased along the halide elemental period. The calculated results of frequency, charge distribution and front molecular orbital show that there are linear correlations between the BSSE correct binding energy and charge transference, N─H bond length, N─H stretch frequency shifts.

Key words: Density functional theory(DFT); Calix[4]bipyrrole; Halide anion; Host-guest Interaction; Hydrogen bond

CLC Number:

O641

TrendMD:

CHEN Dong-Hui, CHEN Pei-Quan, SUN Hong-Wei, CHEN Lan, CHEN Rong-Xin, YUAN Jing, YUAN Man-Xue, LAI Cheng-Meng, LI Zheng-Ming. Density Functional Theory Studies on Interaction Between Calix[4]bipyrrole and Halide Anions[J]. Chem. J. Chinese Universities, 2006, 27(2): 332.

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Density Functional Theory Studies on Interaction Between Calix[4]bipyrrole and Halide Anions

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