Thermodynamics and photochemical properties of a, b, and I[sup3-hexabromocyclododecanes: A theoretical study

The thermodynamics and photochemical properties of aa, +b, and aI[sup3-hexabromocyclododecanes (HBCDs) have been investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. The optimized geometries of HBCDs are in agreement with recently published X-ray crystallogra...

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Published in:Chemosphere (Oxford) 2010-06, Vol.80 (2), p.150-156
Main Authors: Zhao, Ya-Ying, Zhang, Xi-Hui, Sojinu, OSSamuel
Format: Article
Language:English
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Density functional theory
Illumination
Inspection
Mathematical analysis
Photochemical
Spectra
Thermodynamics
Wavelengths
X-rays
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Zhang, Xi-Hui
Sojinu, OSSamuel
description The thermodynamics and photochemical properties of aa, +b, and aI[sup3-hexabromocyclododecanes (HBCDs) have been investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. The optimized geometries of HBCDs are in agreement with recently published X-ray crystallographic data. The thermodynamic properties of three HBCDs indicate that a-HBCD is the most stable one. The TD-DFT calculations obtain the UV absorption spectra of the three HBCDs and provide a detailed assignment of the UV spectral features. Inspections of the frontier molecular orbitals reveal the n a' Iefa- nature of the lowest-lying transition and predict the photodegradation and photostereoisomerization trends of HBCDs under the UV illumination with wavelengths shorter than 240nm.
doi_str_mv 10.1016/j.chemosphere.2010.04.002
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subjects Density functional theory
Illumination
Inspection
Mathematical analysis
Photochemical
Spectra
Thermodynamics
Wavelengths
X-rays
title Thermodynamics and photochemical properties of a, b, and I[sup3-hexabromocyclododecanes: A theoretical study
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