An Electronic Study of Biphenyl Derivatives Chlorinated

作者：Silva Bruna H S; Barros Taina G; Barros Carlos A L; Vieira Jose L F; Borges Rosivaldo S^*

来源：Journal of Computational and Theoretical Nanoscience, 2011, 8(2): 216-219.

DOI：10.1166/jctn.2011.1680

• DDT
• Reactivity
• Stability
• DFT
• Oxidation
• Metabolism

Quantum chemistry calculations at the B3LYP theory level, together with the 6-31G* basis set were employed to obtain energy (E), ionization potential (IP), bond dissociation energies (BDE), and spin-density distribution for biphenyl derivatives chlorinated. Calculations of spin densities were performed for radical formed by electron or hydrogen abstraction from methyl group. The IP and BDE values are related with more reactive and minus stable compounds. DDT3 is more reactive compounds by electron abstraction. Moreover, DDT is more reactive compounds by hydrogen abstraction. The localization of the unpaired electron on the phenyl and chloride positions explains the more or less reactivity and stability for the BDC. The more contribution on the mmethylene moiety is related with more reactivity and preferential radicalar attack of cytochrome P-450 in this position.

• 出版日期2011-2