The Data

Lekishvili, Giorgi

doi:10.1002/3527601643.ch4

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“…Many simple 2D (two dimensional) indices do not consider the information about the heteroatoms and the stereostructural features that restricts the field and the efficiency of their application. Recently Randić has proposed a new way of solving the first problem via considering any matrix as a “weighted” graph. − The main obstacle for characterization of the steric features is inherent limitation of the chemical graph theory, which is devoid of utilizing 3D information on a structure. Presently there exist more than 100 descriptors, among which one can find Randić, Kier−Hall, Balaban, Hosoya, and Bonchev−Trinajstić indices, etc.…”

Section: Introductionmentioning

confidence: 99%

On the Characterization of Molecular Stereostructure: 1. Cis−Trans Isomerism

Lekishvili

1997

J. Chem. Inf. Comput. Sci.

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The definition of the graph isomorphism has been generalized for a more precise description of molecular structure. The adjacency matrix and different topological indices were modified with the help of the complex numbers. Some of the compounds were characterized. The obtained indices were substantiated to be more isomer sensitive than the 2D ones. The quantitative structure−property relationship was ascertained in an alkene series (r > 0.99).

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Section: Introductionmentioning

confidence: 99%