Paper Title:
Analysis of the Ring-Closing of Chloride Polyether Polyol by the Method of Quantum Chemical Calculating
  Abstract

The ring-closing reaction of chloride polyether polyol was calculated by Gaussian03 software. The Density Function Theory (DFT) method were employed to study the geometry structures of chloride polyether polyol and the product was obtained on the base of B3LYP/6-31G+ model in this paper. The transitional states (Ts1, Ts2) during the ring-closing process were found by TS method and the energy changing of the system was proved by IRC calculation. Results showed that the ring-closing of chloride polyether polyol had two transition states: hydrogen transferring and the formation of new carbon-oxygen bond. The total energy of reactants was -1459.99627a.u and product is -1460.31170 a.u. The energy of the system was reduced by 175.47621kJ/mol. The ring-closing of chloride polyether polyol was exothermic and stable in thermodynamics.

  Info
Periodical
Advanced Materials Research (Volumes 160-162)
Edited by
Guojun Zhang and Jessica Xu
Pages
630-633
DOI
10.4028/www.scientific.net/AMR.160-162.630
Citation
J. Li, X. Z. Yu, K. Zhang, "Analysis of the Ring-Closing of Chloride Polyether Polyol by the Method of Quantum Chemical Calculating", Advanced Materials Research, Vols. 160-162, pp. 630-633, 2011
Online since
November 2010
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$32.00
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