COMPARATIVE-STUDY OF LARGE MOLECULES - HIGHLY ACCURATE CALCULATION OF A LIMIT FOR INFINITE SYSTEMS FROM DATA ON FINITE SYSTEMS Academic Article uri icon

abstract

  • We have initiated a comparative study of several families of structurally closely related large benzenoid hydrocarbons of increasing number of fused benzene rings. Local and global properties of such molecules have been studied with a particular interest in investigating the closeness of finite-size molecules for modelling infinite polymeric structures having the same structural patterns. We focus in this report on two questions: (1) how large is a finite molecule which well approximates an infinite system? and (2) how do terminal groups influence local properties in the central part of the molecule as we approach the infinite system. Emphasis in this report is on extraction of high-accuracy limiting values for selected molecular properties from limited data on a few smaller members of structurally related molecules. 1995 Springer-Verlag.

published proceedings

  • THEORETICA CHIMICA ACTA

author list (cited authors)

  • RANDIC, M., KLEIN, D. J., ZHU, H. Y., TRINAJSTIC, N., & ZIVKOVIC, T.

citation count

  • 5

complete list of authors

  • RANDIC, M||KLEIN, DJ||ZHU, HY||TRINAJSTIC, N||ZIVKOVIC, T

publication date

  • January 1995