Theoretical Studies on Structures, Properties and Dominant Debromination Pathways for Selected Polybrominated Diphenyl Ethers

Theoretical Studies on Structures, Properties and Dominant Debromination Pathways for Selected Polybrominated Diphenyl Ethers

The B3LYP/6-311+G(d)-SDD method, which considers the relativistic effect of bromine, was adopted for the calculations of the selected polybrominated diphenyl ethers (PBDEs) in the present study, in which the B3LYP/6-311+G(d) method was also applied. The calculated values and experimental data for st...

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Bibliographic Details
Main Authors: Lingyun Li, Jiwei Hu, Xuedan Shi, Wenqian Ruan, Jin Luo, Xionghui Wei
Format: Article
Language:English
Published: MDPI AG 2016-06-01
Series:International Journal of Molecular Sciences
Subjects:
relativistic effects
debromination
pseudo-potentials
transition state
adiabatic electron affinity
vertical electron affinity
Online Access:http://www.mdpi.com/1422-0067/17/6/927

Internet

http://www.mdpi.com/1422-0067/17/6/927

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