# Computational chemical graph theory by D. H. Rouvray

By D. H. Rouvray

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33. 34. 35. , Bull. Math. , vol. 38, p. 119, 1976. Yee, W. , I’ Haya, Y. , Rep. Univ. , vol. 27, p. 53, 1976. , Math. , vol. 7, p. 65, 1979. Kolmogorov, A. , Problemi peradachi vol. 1, p. 3, 1965. Ingarden, R. , Bull. Acad. Sci. Polon. Ser. Sci. , vol. 9, p. 313, 1961. , Trans. , vol. 60, p. 604, 1964. , Bull. Chem. Soc. , vol. 44, p. 2332, 1971. , Period. Math. , vol. 3, p. 175, 1973. , Wilcox, C. , J. Chem. , vol. 62, p. 3399, 1975. , J. Amer. Chem. , vol. 97, p. 6609, 1975. Balaban, A. , Theoret.

189, 1981. , Chemical Graph Theory, CRC Press, Boca Raton, Florida, 1983. Balaban, A. , In: Steric Effects in Drug Desing, ed. by Charton and Motoc, Topics Curr. , vol. 114, p. 21, 1983. Problems o f Computing Molecular Complexity 36. 37. 38. 39. 40. 41. 42. 43. 44. 45. 46. 47. 48. 49. 50. 51. 52. 53. 54. 56. 61 Rouvray, D. , In: Chemical Applications o f Topology and Graph Theory, ed. by R. B. King, Elsevier, Amsterdam, p. 159. 1983. Canfield, E. , Robinson, R. , Rouvray, D. , J. Comput. , vol.

A step toward a more detailed consideration of the electronic struc ture of molecules was made by I’ Haya et al. [14, 77] in 1976-77. The elec trons were regarded as distributed into nonvalence (core) and valence types, the latter being divided into a- and 7r-parts. , proceeding from the concept of chemical bonds. r-bonds, the latter are also treated separately. / £ Nil) i=i (21) where TV, is the number o f electrons in the ith partial bond space. Mathemat ical analysis indicates that, for a fixed total number o f electrons, the elec tronic complexity is higher when more valence bonds are formed.