Mircea V. DIUDEA, Aniela E. VIZITIU and Dusanka JANEZIC (2007) Cluj and related polynomials applied in correlating studies

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Cluj and related polynomials applied in correlating studies

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CONTRIBUTORS:

	Author:	Mircea V. DIUDEA
	Author:	Aniela E. VIZITIU
	Author:	Dusanka JANEZIC

JOURNAL:

Journal of Chemical Information and Modeling, 47(3), 864 - 874.

YEAR:

2007

PUB TYPE:

Journal Article

SUBJECT(S):

chemistry - computational

DISCIPLINE:

Chemistry

HTTP:

http://lori.academicdirect.org/cites/54.pdf

LANGUAGE:

English

PUB ID:

103-436-384 (Last edited on 2007/07/14 01:02:02 GMT-6)

SPONSOR(S):

ABSTRACT:
A counting polynomial P(G,x) is a description of a graph property P(G) in terms of a sequence of numbers so that the exponents express the extent of its partitions while the coefficients are related to the frequency of the occurrence of partitions. Basic definitions and properties of Cluj counting polynomials CJ(G,x) and their relation with Ù(G,x) and NÙ(G,x) polynomials are presented. Analytical relations for the calculation of such polynomials and their single-number descriptors in some classes of planar polyhexes are derived. The ability of these descriptors to predict the boiling point, Chromatographic retention index, and resonance energy for some planar polyhex compounds, as well as the toxicity of a set of dibenzofurans, is demonstrated.

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