Structural Stability And Vibrational Analyses Of Haloselenonyl
Azides,
XSeO2-NNN, Where X Is F, Cl, Br
Forner, W; Badawi, HM; Seddigi, ZS
MOLECULAR DIVERSITY PRESERVATION INTERNATIONAL, INTERNATIONAL
JOURNAL OF MOLECULAR SCIENCES; pp: 230-244; Vol: 6
King Fahd University of Petroleum & Minerals
http://www.kfupm.edu.sa
Summary
The structural stability of haloselenonyl azides was investigated by quantum
mechanical Moller-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 gauche conformation (- NNN moiety nearly
eclipses one of the two selenonyl Se=O bonds) for the three halogens at ambient
temperature. The structural parameters for the minima calculated by MP2 and DFT
turned out to be very similar. The vibrational modes, infrared and Raman intensities
as well as depolarization ratios were calculated at DFT-B3LYP/6-311+G** level for
the three molecules in their gauche conformations. The potential energy distributions
among symmetry coordinates of the normal modes of the molecules in their gauche
conformation were then computed from normal coordinate analyses.
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For pre-prints please write to: forner@kfupm.edu.sa
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Copyright: King Fahd University of Petroleum & Minerals; http://www.kfupm.edu.sa