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A Theoretical Study on the Vibrational Spectra and Thermodynamic Properties for the Derivatives of HNS

Guixiang WANG

Computation Institute for Molecules and Materials, Department of Chemistry, Nanjing University of Science and Technology, Nanjing, Jiangsu 210094, China

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Chunhong SHI,

Chunhong SHI

Shaanxi Applied Physics and Chemistry Research Institute, Xi'an, Shaanxi 710061, China

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Xuedong GONG,

Xuedong GONG

Computation Institute for Molecules and Materials, Department of Chemistry, Nanjing University of Science and Technology, Nanjing, Jiangsu 210094, China

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Heming XIAO,

Heming XIAO

[email protected]

Fax: 0086-025-84303919

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Guixiang WANG,

Guixiang WANG

Computation Institute for Molecules and Materials, Department of Chemistry, Nanjing University of Science and Technology, Nanjing, Jiangsu 210094, China

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Chunhong SHI,

Chunhong SHI

Shaanxi Applied Physics and Chemistry Research Institute, Xi'an, Shaanxi 710061, China

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Xuedong GONG,

Xuedong GONG

Computation Institute for Molecules and Materials, Department of Chemistry, Nanjing University of Science and Technology, Nanjing, Jiangsu 210094, China

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Heming XIAO,

Heming XIAO

[email protected]

Fax: 0086-025-84303919

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First published: 06 May 2009

https://doi.org/10.1002/cjoc.200990113

Citations: 7

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Abstract

The derivatives of HNS were optimized to obtain their molecular geometries and electronic structures at the DFT-B3LYP/6-31G∗︁ level. Their IR spectra were obtained and assigned by vibrational analysis. Compared with the experimental results, all the calculated IR data were found to be reliable. Based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics, the thermodynamic properties were evaluated, which are respectively linearly related with the number of nitro, amino, and hydroxy groups as well as the temperature, obviously showing good group additivity.

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Volume27, Issue4

April, 2009

Pages 687-696

A Theoretical Study on the Vibrational Spectra and Thermodynamic Properties for the Derivatives of HNS

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A Theoretical Study on the Vibrational Spectra and Thermodynamic Properties for the Derivatives of HNS

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