International Journal of Molecular Sciences | |
Structural Stability and Vibrational Analyses of Haloselenonyl Azides, XSeO2-NNN, where X is F, Cl, Br | |
Wolfgang Förner1  Hassan M. Badawi2  | |
[1] id="af1-ijms-06-00230">Department of Chemistry, King Fahd University of Petroleum & Minerals, Dhahran 31261, Saudi Arab | |
关键词: MP2 and DFT calculations; structural stability; vibrational modes and assign- ments; haloselenonyl azides; | |
DOI : 10.3390/i6090230 | |
来源: mdpi | |
【 摘 要 】
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-B3LYP level. The potential scans for the rotation of the -NNN rotor were calculated and found to be consistent with a single minimum that corresponds to a
【 授权许可】
CC BY
© 2005 by MDPI (http://www.mdpi.org).
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