TY - GEN
T1 - The quantum research on the nucleophilic reaction activity of polycyclic aromatic hydrocarbons
AU - Zhao, Jin Ling
AU - Han, Qing Zhen
AU - Jiang, Zhao Tan
AU - Wen, Hao
PY - 2014
Y1 - 2014
N2 - Using the Hartree Fock (RHF) method, we study the most reactive carbon atoms in the polycyclic aromatic hydrocarbons (PAHs). In order to identify the most reactive carbon atoms, the Mulliken charges and the Mayer's bond orders were calculated as the criterion. The results demonstrate that the most reactive carbon atoms appear at the locations of the outer C in the inner benzene rings for cata-condensed PAHs, while for peri-condensed PAHs they are the outer C in the outer benzene rings.
AB - Using the Hartree Fock (RHF) method, we study the most reactive carbon atoms in the polycyclic aromatic hydrocarbons (PAHs). In order to identify the most reactive carbon atoms, the Mulliken charges and the Mayer's bond orders were calculated as the criterion. The results demonstrate that the most reactive carbon atoms appear at the locations of the outer C in the inner benzene rings for cata-condensed PAHs, while for peri-condensed PAHs they are the outer C in the outer benzene rings.
KW - Nucleophilic reaction
KW - Polycyclic aromatic hydrocarbons
KW - The reactive carbon atoms
UR - https://www.scopus.com/pages/publications/84893908987
U2 - 10.4028/www.scientific.net/AMR.881-883.173
DO - 10.4028/www.scientific.net/AMR.881-883.173
M3 - Conference contribution
AN - SCOPUS:84893908987
SN - 9783037859940
T3 - Advanced Materials Research
SP - 173
EP - 176
BT - Chemical, Material and Metallurgical Engineering III
T2 - 2013 3rd International Conference on Chemical, Metallurgical Engineering, ICCMME 2013
Y2 - 10 December 2013 through 11 December 2013
ER -