Conformational properties of poly (vinyl Fluoride) based upon ab initio electronic structure calculations

Zhi Jie Zhang; Zhong Yuan Lu; Ze Sheng Li; Chia Chung Sun

doi:10.1016/j.cplett.2005.03.046

Conformational properties of poly (vinyl Fluoride) based upon ab initio electronic structure calculations

Zhi Jie Zhang
, Zhong Yuan Lu^*
, Ze Sheng Li
, Chia Chung Sun

^*此作品的通讯作者

Jilin University

科研成果: 期刊稿件 › 文章 › 同行评审

2 引用（Scopus）

摘要

The geometries and conformational energies of model segments of poly (vinyl fluoride) (PVF) are obtained from quantum chemistry calculations and used to determine the statistical weight parameters in a rotational isomeric state (RIS) model. The interaction energies show that the electrostatic interaction is important in the molecules containing high electronegative atoms. The calculated characteristic ratio is in agreement with available theoretical values by means of molecular mechanics (MM).

源语言	英语
页（从-至）	504-508
页数	5
期刊	Chemical Physics Letters
卷	406
期	4-6
DOI	https://doi.org/10.1016/j.cplett.2005.03.046
出版状态	已出版 - 2 5月 2005
已对外发布	是

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title = "Conformational properties of poly (vinyl Fluoride) based upon ab initio electronic structure calculations",

abstract = "The geometries and conformational energies of model segments of poly (vinyl fluoride) (PVF) are obtained from quantum chemistry calculations and used to determine the statistical weight parameters in a rotational isomeric state (RIS) model. The interaction energies show that the electrostatic interaction is important in the molecules containing high electronegative atoms. The calculated characteristic ratio is in agreement with available theoretical values by means of molecular mechanics (MM).",

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AU - Zhang, Zhi Jie

AU - Lu, Zhong Yuan

AU - Li, Ze Sheng

AU - Sun, Chia Chung

PY - 2005/5/2

Y1 - 2005/5/2

N2 - The geometries and conformational energies of model segments of poly (vinyl fluoride) (PVF) are obtained from quantum chemistry calculations and used to determine the statistical weight parameters in a rotational isomeric state (RIS) model. The interaction energies show that the electrostatic interaction is important in the molecules containing high electronegative atoms. The calculated characteristic ratio is in agreement with available theoretical values by means of molecular mechanics (MM).

AB - The geometries and conformational energies of model segments of poly (vinyl fluoride) (PVF) are obtained from quantum chemistry calculations and used to determine the statistical weight parameters in a rotational isomeric state (RIS) model. The interaction energies show that the electrostatic interaction is important in the molecules containing high electronegative atoms. The calculated characteristic ratio is in agreement with available theoretical values by means of molecular mechanics (MM).

UR - https://www.scopus.com/pages/publications/16644373115

U2 - 10.1016/j.cplett.2005.03.046

DO - 10.1016/j.cplett.2005.03.046

M3 - Article

AN - SCOPUS:16644373115

SN - 0009-2614

VL - 406

SP - 504

EP - 508

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Conformational properties of poly (vinyl Fluoride) based upon ab initio electronic structure calculations

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