Structural Stability and Vibrational Analyses of Haloselenonyl Azides, XSeO2-NNN, where X is F, Cl, Br

Structural Stability and Vibrational Analyses of Haloselenonyl Azides, XSeO2-NNN, where X is F, Cl, Br

The structural stability of haloselenonyl azides was investigated by quantum mechanical Møller-Plesset perturbation theory of second order and density functional theory calculations. The 6-311+G** basis set was used to include polarization and diffuse functions in the calculations at the DFT-B3LY...

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Bibliographic Details
Main Authors: Wolfgang FörÙÂner, Hassan M. Badawi, Zaki S. Seddigi
Format: Article
Language:English
Published: MDPI AG 2005-10-01
Series:International Journal of Molecular Sciences
Subjects:
MP2 and DFT calculations
structural stability
vibrational modes and assignments
haloselenonyl azides
Online Access:http://www.mdpi.com/1422-0067/6/9/230/

Internet

http://www.mdpi.com/1422-0067/6/9/230/

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