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DFT Calculation on polychlorinated phenarsazines: Their gas phase thermodynamic functions and the implications of Cl substituted position
Author(s) -
Shi Jia Q.,
Liu Hong X.,
Xu Ying,
Liu Hui,
Flamm Alison,
Wang Zun Y.
Publication year - 2011
Publication title -
the canadian journal of chemical engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.404
H-Index - 67
eISSN - 1939-019X
pISSN - 0008-4034
DOI - 10.1002/cjce.20421
Subject(s) - isodesmic reaction , thermodynamics , chemistry , standard enthalpy of formation , gas phase , density functional theory , position (finance) , computational chemistry , physics , finance , economics
The thermodynamic properties of 136 polychlorinated phenarsazines (PCPAZs) have been calculated by density functional theory at the B3LYP/6‐31G* level. Then, isodesmic reactions are designed to calculate Δ f H ° and Δ f G ° of PCPAZs. The relations of these thermodynamic parameters with the number and position of Cl atom substitution ( N PCS ) are discussed and a relative stability order of PCPAZs is theoretically proposed according to the relative magnitude of their Δ f G °. In addition, the values of molar heat capacities at constant pressure from 200 to 1000 K for PCPAZs are calculated, and the temperature dependence relations of this parameter are obtained using the least‐squares method.