Molecular modeling on the complexation of cyclobis(paraquat-p-phenylene) with tetrathiafulvalenes

Ke Chun Zhang; Lei Liu; Ting Wei Mu; Qing Xiang Guo

doi:10.1023/A:1011807128237

Molecular modeling on the complexation of cyclobis(paraquat-p-phenylene) with tetrathiafulvalenes

Ke Chun Zhang, Lei Liu, Ting Wei Mu, Qing Xiang Guo

Chemical Engineering and Materials Science

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

PM3, HF/3-21g *, and B3LYP/6-31g * calculations on the inclusion complexation of cyclobis(paraquat-p-phenylene) with tetrathiafulvalenes show that ab initia methods are much more reliable in the modeling. The results, in agreement with the experimental observations, indicate that instead of the extended π-surface, the better electron-donor property of the pyrrolo-annelated tetrathiafulvalene makes it a better substrate than tetrathiafulvalene.

Original language	English (US)
Pages (from-to)	189-191
Number of pages	3
Journal	Journal of Inclusion Phenomena
Volume	40
Issue number	3
DOIs	https://doi.org/10.1023/A:1011807128237
State	Published - Jul 2001

Bibliographical note

Funding Information:
We are grateful to the NSFC for the financial support. We also thank Prof. Stoddart for providing us with the crystalline structure data of 14+.

Keywords

Ab initio
Cyclobis(paraquat-p-phenylene), tetrathiafulvalenes
Inclusion complexation
Molecular devices

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10.1023/A:1011807128237

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title = "Molecular modeling on the complexation of cyclobis(paraquat-p-phenylene) with tetrathiafulvalenes",

abstract = "PM3, HF/3-21g *, and B3LYP/6-31g * calculations on the inclusion complexation of cyclobis(paraquat-p-phenylene) with tetrathiafulvalenes show that ab initia methods are much more reliable in the modeling. The results, in agreement with the experimental observations, indicate that instead of the extended π-surface, the better electron-donor property of the pyrrolo-annelated tetrathiafulvalene makes it a better substrate than tetrathiafulvalene.",

keywords = "Ab initio, Cyclobis(paraquat-p-phenylene), tetrathiafulvalenes, Inclusion complexation, Molecular devices",

author = "Zhang, \{Ke Chun\} and Lei Liu and Mu, \{Ting Wei\} and Guo, \{Qing Xiang\}",

note = "Funding Information: We are grateful to the NSFC for the financial support. We also thank Prof. Stoddart for providing us with the crystalline structure data of 14+.",

year = "2001",

month = jul,

doi = "10.1023/A:1011807128237",

language = "English (US)",

volume = "40",

pages = "189--191",

journal = "Journal of Inclusion Phenomena",

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TY - JOUR

T1 - Molecular modeling on the complexation of cyclobis(paraquat-p-phenylene) with tetrathiafulvalenes

AU - Zhang, Ke Chun

AU - Liu, Lei

AU - Mu, Ting Wei

AU - Guo, Qing Xiang

N1 - Funding Information: We are grateful to the NSFC for the financial support. We also thank Prof. Stoddart for providing us with the crystalline structure data of 14+.

PY - 2001/7

Y1 - 2001/7

N2 - PM3, HF/3-21g *, and B3LYP/6-31g * calculations on the inclusion complexation of cyclobis(paraquat-p-phenylene) with tetrathiafulvalenes show that ab initia methods are much more reliable in the modeling. The results, in agreement with the experimental observations, indicate that instead of the extended π-surface, the better electron-donor property of the pyrrolo-annelated tetrathiafulvalene makes it a better substrate than tetrathiafulvalene.

AB - PM3, HF/3-21g *, and B3LYP/6-31g * calculations on the inclusion complexation of cyclobis(paraquat-p-phenylene) with tetrathiafulvalenes show that ab initia methods are much more reliable in the modeling. The results, in agreement with the experimental observations, indicate that instead of the extended π-surface, the better electron-donor property of the pyrrolo-annelated tetrathiafulvalene makes it a better substrate than tetrathiafulvalene.

KW - Ab initio

KW - Cyclobis(paraquat-p-phenylene), tetrathiafulvalenes

KW - Inclusion complexation

KW - Molecular devices

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U2 - 10.1023/A:1011807128237

DO - 10.1023/A:1011807128237

M3 - Article

AN - SCOPUS:0042728509

SN - 0923-0750

VL - 40

SP - 189

EP - 191

JO - Journal of Inclusion Phenomena

JF - Journal of Inclusion Phenomena

IS - 3

ER -

Molecular modeling on the complexation of cyclobis(paraquat-p-phenylene) with tetrathiafulvalenes

Abstract

Bibliographical note

Keywords

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