有哪些信誉好的足球投注网站structural stability and vibrational analyses of haloselenonyl azides, xseo2-nnn, where x is f, cl, br结构稳定性和振动分析的haloselenonyl叠氮化,xseo2-nnn,其中x是f,cl,br.pdfVIP
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structural stability and vibrational analyses of haloselenonyl azides, xseo2-nnn, where x is f, cl, br结构稳定性和振动分析的haloselenonyl叠氮化,xseo2-nnn,其中x是f,cl,br
Int. J. Mol. Sci. 2005, 6, 230-244 International Journal of Molecular Sciences ISSN 1422-0067 © 2005 by MDPI /ijms/ Structural Stability and Vibrational Analyses of Haloselenonyl Azides, XSeO -NNN, where X is F, Cl, Br 2 Wolfgang Förner*, Hassan M. Badawi, and Zaki S. Seddigi ِ Department of Chemistry, King Fahd University of Petroleum Minerals, Dhahran 31261, Saudi Arabia *Author to whom correspondence should be addressed; e-mail: forner@.sa Received: 7 March 2005 / Accepted: 27 March 2005 / Published: 4 October 2005 Abstract: 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 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
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