Conformational Analysis for 3-Halopropene in Gas Phase using The Complete Basis Set (CBS) Limit Extrapolation Scheme

Authors

  • Mohammad Abd Al-Hakim Badawi
  • Adham Ismail

Abstract

The potential energy surfaces of the internal rotation of 3-halopropene   CH2 = CH- CH2X (X = F, Cl, Br) were determined by the DFT theory (M06-2X) using the  Complete Basis Set (CBS) Limit Extrapolation Scheme ccpVXZ; where X = D, T, Q. The optimization geometry of the molecules was obtained using the level of theory M06-2X/6-31g(d). The calculated potential energy curves in this research were compared with experimental and theoretical curves.

The Results of this research are well agree with the experimental curves of the internal rotation for X = F, Cl, and the theoretical and experimental curves are not consistent for    X = Br. Based on the results of this research, potential barriers and energy (enthalpy) differentials were calculated for the studied 3-halopropene. The relative stability between the cis and gauche conformers differs according to the studied halogen.

 

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Published

2020-03-09

How to Cite

1.
Badawi MAA-H, Ismail A. Conformational Analysis for 3-Halopropene in Gas Phase using The Complete Basis Set (CBS) Limit Extrapolation Scheme. TUJ-BA [Internet]. 2020Mar.9 [cited 2024May2];42(1). Available from: https://journal.tishreen.edu.sy/index.php/bassnc/article/view/9522

Issue

Vol. 42 No. 1 (2020): Tishreen University Journal for Research and Scientific Studies - Basic Sciences Series

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