Structural and electronic properties of dipropyl sulfide: A theoretical investigation

Date

2006-08-01

Author

Calisir, Emine Deniz
Erkoç, Şakir

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The structural, vibrational, electronic and QSAR properties of the dipropyl sulfide (DPS) molecule in gas phase have been investigated theoretically by performing semi-empirical molecular orbital (AM1 and PM3), ab initio (RHF) and density functional theory calculations. The geometry of the molecule has been optimized, infrared spectrum (vibrational modes and intensities) and the electronic properties of the molecule have been calculated in its ground state. It has been found that DPS molecule kinetically may not be stable however it is thermodynamically stable.

Subject Keywords

Mathematical Physics, Computational Theory and Mathematics, General Physics and Astronomy, Statistical and Nonlinear Physics, Computer Science Applications

URI

https://hdl.handle.net/11511/57013

Journal

INTERNATIONAL JOURNAL OF MODERN PHYSICS C

DOI

https://doi.org/10.1142/s0129183106009588

Collections

Department of Physics, Article

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Citation Formats

E. D. Calisir and Ş. Erkoç, “Structural and electronic properties of dipropyl sulfide: A theoretical investigation,” INTERNATIONAL JOURNAL OF MODERN PHYSICS C, pp. 1179–1190, 2006, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57013.