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DFT Study on the Thermodynamic Propeties of Phenyl Substituted Silane Derivatives

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Abstract:

The fully optimized and vibrational analysis calculation of some silane compounds containing Si-Ph bonds were carried out at the B3LYP/6-31G* level, to obtain the thermodynamic parameters of the molecules in standard state 298.15K, 1.013 × 105 Pa. Based on the output file of the Gaussian 03 program, using the statistical thermodynamic program to calculate the molar constant pressure heat capacity (Cp, m)of phenyl substituted silane derivatives from 200K to 1800K, the correlation between the Cp, m and temperature (T, T-1 and T-2) was fitted with the least square method, and what was found was that the Cp, m of series of phenyl substituted silane derivatives had a very good correlation with T, T-1 and T-2.

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Periodical:

Advanced Materials Research (Volumes 550-553)

Pages:

2695-2698

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.550-553.2695

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Online since:

July 2012

Authors:

Hui Liu, Jun Tan, Ping Sun, You Qun Zhu, Jie Chen

Keywords:

DFT, Heat Capacity, Silane Derivatives, Thermodynamic Property

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© 2012 Trans Tech Publications Ltd. All Rights Reserved

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