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ENTRAPMENT OF AROMATIC RADICAL CATIONS IN BORIC ACID MATRIX AT ROOM TEMPERATURE AND THEIR CARCINOGENICI1Y VIRENDRA KUMAR JAIN and Z. H. ZAIDI Spectroscopy Laboratory, Department of Physics Jemie Millia Islamia. Jemie Nagar, New Delbi-t tt) 025, India The importance of the study of radical ions lies in the fact that they play an important role in many biological processes like respiration, photosynthesis, enzymatic oxidation and reduction, chemiluminescence, damage to living cell by irradiation and initiation of malignant growth etc. Radical cations have also been found to be involved in the main step of chemical carcinogenesis. Hence, the study of carcinogenic behaviour of these radicals, and other physical and chemical properties will be of utmost importance to understand the mechanism of chemical carcm. ogen esi.s. Free radicals are highly reactive entities characterized by one or more unpaired electrons and capable of only transient existence under normal temperature and pressure conditions. In order to study the properties of these short lived species, it is highly desirable to increase their life time. For this purpose, we have used solid boric acid which is found to be a reliable matrix for the ion trapping of aromatic hydrocarbons at room temperature. Radical cations of some polycyclic aromatic hydrocarbons (PARs) of different series like acenes, phenes and pericondensed systems, have been obtained in boric acid matrix by photo-oxidation technique. Different theoretical methods have been used to interpret the experimental spectra of these radical cations. It is found that apart from its simplicity, the Free Electron Molecular Orbital (FEMO) method predicts the experimental results of radical cations as good as obtained by using other advanced and more sophisticated molecular orbital methods. Certain molecular parameters of critical significance are found to be closely related with the carcinogenicity of PARs. We have calculated some of them using different theoretical methds. Our calculations show that spin density and dipole moment play significant role in predicting the carcinogenicity of the hydrocarbons. It is further found that a specific band observed in the cationic spectra of PARs can be correlated with the carcinogenicity of the hydrocarbons. Our experimental and theoretical results as well as the data available in the Iiteratu re indicate the presence of this optical band in a particular region of the spectrum of carcinogenic cations while it is either shifted to the higher energy region or is less intense in the noncarcinog enic radical cations. 12 Copy and paste to create a document