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4276701 
Journal Article 
Study on Pathway of Benzo(a)pyrene Generation by Quantum Chemistry Calculations 
Chen, Y; Wang, CM 
2014 
Yes 
Asian Journal of Chemistry
ISSN: 0970-7077
EISSN: 0975-427X 
Chemical Publishing Co. 
SAHIBABAD 
26 
2 
587-591 
English 
WOS:000331592600062 
Density functional theory and Hatree-Fock method were employed to study the generation pathway of benzo(a)pyrene as a greatly carcinogenic substance at B3LYP and HF levels, respectively. By using 6-31G group to calculate the reaction pathways of acetylene polymerization and butenyne polymerization, we identified the transition state, intermediates and reaction energy barrier. We also calculated the energy barrier of styrene becoming butyl benzene via chain extension as well as the energy variation in the reaction of butyl benzene with tetrahydro-naplithalene to finally form benzo(a)pyrene. We concluded from our calculations that the aforesaid generation pathway of benzo(a)pyrene is theoretically possibel and available. 
Benzo(a)pyrene; Quantum chemistry; Transition state; Reaction pathway