Chem. J. Chinese Universities ›› 2005, Vol. 26 ›› Issue (7): 1287.

• Articles • Previous Articles     Next Articles

Theoretical Study on Conformations and Energies of 2,4-Difluoropentane

ZHANG Zhi-Jie, Lü Zhong-Yuan, LI Ze-Sheng, SUN Chia-Chung   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry,Jilin University, Changchun 130023, China
  • Received:2004-08-24 Online:2005-07-10 Published:2005-07-10

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.

Key words: Ab initio calculation, 2,4-Difluoropentane, Structure

CLC Number: 

TrendMD: