✦ LIBER ✦

Study of stability and thermodynamic properties for polychlorinated dihydrophezines by density functional theory

✍ Scribed by Hong X. Liu; Guo Y. Yang; Zun Y. Wang; Lian S. Wang

Publisher: John Wiley and Sons
Year: 2009
Tongue: English
Weight: 126 KB
Volume: 87
Category: Article
ISSN: 0008-4034
DOI: 10.1002/cjce.20187

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

The thermodynamic properties of 76 polychlorinated dihydrophezines (PCDPs) in the gaseous state at 298.15 K and 101.325 kPa, have been calculated using the density functional theory (the BHANDHLYP/6‐31G*) with Gaussian 03 program. Based on these data, the isodesmic reactions were designed to calculate the standard formation heat (Δ~f~H^θ^), standard Gibbs free energy of formation (Δ~f~G^θ^) of PCDPs in the gaseous state. The relations of these thermodynamic parameters with the number and position of chlorine substituents (N~PCS~) were discussed, and it was found that there exist good correlation between thermodynamic parameters, including heat capacity at constant volume $(C_{\rm v}^\theta )$, entropy (S^θ^), enthalpy (H^θ^), free energy (G^θ^), Δ~f~H^θ^, Δ~f~G^θ^, and N~PCS~. The relative stability order of PCDP congeners was theoretically proposed based on the relative magnitude of their Δ~f~G^θ^. In addition, the values of molar heat capacity at constant pressure (C~p,m~) for PCDP congeners have been calculated.

📜 SIMILAR VOLUMES

Vibrational and Thermodynamic Properties

Vibrational and Thermodynamic Properties of 2,2′,4,4′,6,6′-Hexanitroazobenzene and Its Derivatives: A Density Functional Theory Study

✍ Yan Liu; Xuedong Gong; Guixiang Wang; Lianjun Wang; Heming Xiao 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 187 KB

Density Functional Theory Study of Geome

Density Functional Theory Study of Geometrical Structures and Electronic Properties of Silica Nanowires.

✍ Dongju Zhang; Guanlun Guo; Chengbu Liu; R. Q. Zhang 📂 Article 📅 2007 🏛 John Wiley and Sons ⚖ 11 KB 👁 2 views

Accurate prediction of thermodynamic pro

Accurate prediction of thermodynamic properties of alkyl peroxides by combining density functional theory calculation with least-square calibration

✍ Cun-Xi Liu; Ze-Rong Li; Chong-Wen Zhou; Xiang-Yuan Li 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 117 KB

## Abstract Owing to the significance in kinetic modeling of the oxidation and combustion mechanisms of hydrocarbons, a fast and relatively accurate method was developed for the prediction of Δ~f~__H__ of alkyl peroxides. By this method, a raw Δ~f~__H__ value was calculated from the optimized geome

Density functional theory and pseudopote

Density functional theory and pseudopotentials: A panacea for calculating properties of materials

✍ Marvin L. Cohen 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 176 KB 👁 1 views

Although our microscopic view of solids is still evolving, for a large class of materials one can construct a useful first principles or ''standard model'' of solids which is sufficiently robust to explain and predict many physical properties. Both electronic and structural properties can be studied

Hybrid density functional theory study o

Hybrid density functional theory study of hydrogen cluster aromaticity by computing their relative energies and magnetic properties

✍ Branko S. Jursic 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 148 KB 👁 2 views

Magnetic properties and energies of linear and planar hydrogen clusters in their singlet and triplet electronic states were computed with the B3LYP hybrid density functional theory method. The energy of cyclization and change of magnetic properties in the course of cyclization of isoelectronic hydro

Study on Vapor-Liquid Nucleation Rates f

Study on Vapor-Liquid Nucleation Rates for n-Alcohols by Density Functional Theory

✍ Huijie Wu; Prof. Dr. Xiaosen Li 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 193 KB