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Theoretical studies on structures and spectroscopic properties of nitryl halogenides

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卤素氮氧化物的结构和光谱性质的理论研究.pdf (192.2Kb)
Date
2002
Author
Zhu, J
朱军
Cao, ZX
曹泽星
Zhang, QE
张乾二
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  • 化学化工-已发表论文 [14469]
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Abstract
Density functional theory with the B3LYP functional is used to calculate the equilibrium geometries and harmonic vibrational frequencies of nitryl halogenides XNO2 and XONO (X = F, Cl, Br, I). Stabilities and isomerizations of these isomers are investigated. Dissociation energies of the X-N bond in XNO2 are predicted at the B3LYP/6-311G* and QCISD(T)/ce-pvTZ levels. The electronic transition energies of the most stable XNO2 species have been estimated by time-dependent B3LYP calculations. The electron promotion of a nonbonding electron of the halogen atom X in XNO2 into a pi* orbital on the NO2 moiety, i.e., the n-->sigma* electron excitation, is responsible for the photodissociation of the X-N bond.
Citation
ACTA CHIMICA SINICA,2002,60(6):1040-1044
URI
https://dspace.xmu.edu.cn/handle/2288/12404

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