Predicting The Property Of Polycyclic Aromatic Hydrocarbons(PAHs) With Topological Quantum Method

The polycyclic aromatic hydrocarbons (PAHs) have been a forcus of great attention by the scientific community due to their impact on public health and the environment. The experimental parameters of property, such as Ionization Potential(Ip), n-octanol/water partition coefficient(Kow) et al, of some PAHs have been measured, but the other parameters can not be measured up till now. And due to the difficulties in the purification of many PAHs, the property parameters of these compounds have been not obtained. So the theoretical predication is an important way for the property parameters of PAHs. A novel method was suggested for the predication of the parameters of PAHs .The quantum chemical theory method and topological method are presently mainstream tool for the predication. In this paper, the predominances of two kinds were combined, a new kind of adjacent matrix was constructed by taking the PEI(Polarization Effect Index) of aromatic hydrocarbon as diagonal elements. The new adjacent matrix called as "topological quantum adjacent matrix". This new method was called "Topological Quantum Method", It is a new quantitative structure-property relationship(QSPR) method.In this paper, a kind of new adjacent matrix was constructed taking the relative energy of vetex as diagonal elements, for the helicene molecule. The research result shows that there is a good correlationbetween the eigenvalue of the matrix and the ionization potential for the helicene compounds:Ip,(eV)=4.446+2.993HOMO R=0.9913, s=0.0889(eV), F=683.65, n=14. The research result shows that there is a good correlation between the eigenvalue of the matrix and the ionization potential for the PAHs (62 kinds) :Ip,(eV)=4.596+2.899HOMO R-0.9063, s=0.1853(eV), F=276.02, n=62. It's possible that the parameter of quantum chemistry such as the electron density was calculated with "Topological Quantum Method" . We have calculated the electron density of Benzene, Naphthalene, Anthracene, Phenanthrene, Pyrene, 1-methylnaphthalene and 2-methylnaphthalene. We check up the calculated result with I3C NMR, it's satisfaction.The poisonousness of PCDDs and PCDEs have related to their logKoW. It is difficult to determine the logKow of PCDDs and PCDEs experimentally, so the prediction of their logKoW is meaningful work. Some researchers have been doing that work and obtaining good results. It is proposed a new kind of adjacent matrix of PCDDs and PCDEs which were constructed by taking the ionization potentials (Ip) of the pieces of polychlorinated dibenzo-p-dioxins (PCDDs) and polychlorinated diphenyiethers (PCDEs) as principal diagonal element. The research result shows that there is a good correlation between the eigenvalues of the matrixes and logKoW of PCDDs and PCDEs:(PCDDs)logKow=-4.86201+0.00617SR -0.71375 ZIHLOMOR=0.9238, s=0.285, F=l 16.45, n=43.(PCDEs) logKoW =-0.8899+0.005865SR -0.1498HOMOR = 0.9700, s = 0.1968, F = 829.9, n = 107The calculation method of Topological Quantum Method in this paper is convenient and reliable.