Approximating total 1t-electron energy of phenylenes in terms of spectral moments
نویسنده
چکیده
The total n-electron energy of phenylenes is approximated by means of a linear combination of the fi rst few spectral moments of both molecular and line graphs. The two sets of moments produce very similar results, with very high accuracy. It is found that over 99.8% of the HMO totaln-electron energy of phenylenes is determined by the number of carbon atoms. Number of bay regions plays a significant role in the dependence of E on molecular topology of phenylenes.
منابع مشابه
Spectral Moments of Phenylenes
In a series of publications Estrada (Estrada, E. J. Chem. Inf. Comput. Sci. 1996, 36, 844-849; 1997 37, 320-328; 1998, 38, 23-27) employed spectral moments of line graphs in QSPR and QSAR relationship studies of various classes of compounds. A recent paper (Marković, S.; Gutman, I. J. Chem. Inf Comput. Sci. 1999, 39, 289-293) reported that in QSPR and QSAR investigations of benzenoid hydrocarbo...
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