Authors: Ya-Ying Zhao, Xi-Hui Zhang, O.S. Samuel Sojinu
Chemosphere, Volume 80, Issue 2, June 2010, Pages 150–156
Abstract
The thermodynamics and photochemical properties of −α, +β, and −γ-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 α-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 → σ∗ nature of the lowest-lying transition and predict the photodegradation and photostereoisomerization trends of HBCDs under the UV illumination with wavelengths shorter than 240 nm.
Keyword: Hexabromocyclododecanes; Density functional theory; Time-dependent-DFT; Thermodynamics and photochemical properties