Please use this identifier to cite or link to this item: https://dspace.ctu.edu.vn/jspui/handle/123456789/23238
Title: Roles of H₂O to hydrogen bonds, structure and strength of complexes of CH₃CHS and H₂O
Authors: Nguyen, Thi Thanh Cuc
Ho, Quoc Dai
Nguyen, Thi Ai Nhung
Nguyen, Phi Hung
Nguyen, Tien Trung
Keywords: Structure
stability
hydrogen bond
NBO
Bond length
Issue Date: 2019
Series/Report no.: Vietnam Journal of Chemistry;No 57(04) .- Page.425-432
Abstract: Six stable geometrical structures of the interaction between CH₃CHS and H₂O were observed on potential energy surface at the MP2/ aug-cc-pVDZ level of theory. Interaction energies corrected by both ZPE and BSSE for all the complexes at the MP2/aug-cc-pVTZ//MP2/aug-cc-pVDZ high level of theory range from -12.0 to -61.4 k.J.mol⁻¹ . When adding water molecule to CH₃CHS, stabilily of interacting system and cooperative capacity of complexes are increased. In general, the strength of complexes is contributed by O-H...O/S and C-H...O hydrogen bonds, and their stability decreases in the order of O-H...O > O-H...S > C-H...O. Interestingly, a larger contraction and a stronger increase of stretching frequency of Csp₂> H bond as compared to Csp₃-H bond are observed following complexation although the Csp₂-H...O H-bonds are stronger than the Csp₃ H...O counterparts. This detective result is mainly dctermined by a decrease in the electron density of the σ*(C-H) orbital.
URI: http://dspace.ctu.edu.vn/jspui/handle/123456789/23238
ISSN: 2525-2321
Appears in Collections:Vietnam Journal of Chemistry

Files in This Item:
File Description SizeFormat 
_file_
  Restricted Access
1.47 MBAdobe PDF
Your IP: 3.137.170.38


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.