Theoretical study on conformations and energies of 2,4-difluoropentane

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

Theoretical study on conformations and energies of 2,4-difluoropentane

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

^*Corresponding author for this work

Jilin University

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

1 Citation (Scopus)

Abstract

Geometries and energies of the conformers of stereoisomers of 2,4-difluoropentane with various low-energies are determined at the MP2 level with 6-311 + + G** basis set. The strong electronegative fluorine biases the equilibrium structures. Furthermore, the long range nature of coulombic interaction induces the correlation between the atoms separated over 3 bonds.

Original language	English
Pages (from-to)	1287-1289
Number of pages	3
Journal	Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities
Volume	26
Issue number	7
Publication status	Published - Jul 2005
Externally published	Yes

Keywords

2,4-Difluoropentane
Ab initio calculation
Structure

Cite this

Zhang, Z. J., Lu, Z. Y., Li, Z. S., & Sun, C. C. (2005). Theoretical study on conformations and energies of 2,4-difluoropentane. Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities, 26(7), 1287-1289.

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abstract = "Geometries and energies of the conformers of stereoisomers of 2,4-difluoropentane with various low-energies are determined at the MP2 level with 6-311 + + G** basis set. The strong electronegative fluorine biases the equilibrium structures. Furthermore, the long range nature of coulombic interaction induces the correlation between the atoms separated over 3 bonds.",

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AU - Zhang, Zhi Jie

AU - Lu, Zhong Yuan

AU - Li, Ze Sheng

AU - Sun, Chia Chung

PY - 2005/7

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AB - Geometries and energies of the conformers of stereoisomers of 2,4-difluoropentane with various low-energies are determined at the MP2 level with 6-311 + + G** basis set. The strong electronegative fluorine biases the equilibrium structures. Furthermore, the long range nature of coulombic interaction induces the correlation between the atoms separated over 3 bonds.

KW - 2,4-Difluoropentane

KW - Ab initio calculation

KW - Structure

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SN - 0251-0790

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JO - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities

JF - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities

IS - 7

ER -

Theoretical study on conformations and energies of 2,4-difluoropentane

Abstract

Keywords

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