Sadhana Polynomial and its Index of Hexagonal System Ba,b
Issue:
Volume 1, Issue 2, September 2013
Pages:
7-10
Received:
6 June 2013
Published:
10 September 2013
Abstract: Let G be an arbitrary graph. Two edges e=uv and f=xy of G are called co-distant (briefly: e co f) if they obey the topologically parallel edges relation. The Sadhana polynomial Sd(G,x), for counting qoc strips in G was defined by Ashrafi and co-authors as Sd(G,x)= cm(G,c)xE(G)-C where m(G,c), being the number of qoc strips of length c. This polynomial is most important in some physico chemical structures of molecules. In this paper, we compute the Sadhana polynomial and its index of an important class of benzenoid system.
Abstract: Let G be an arbitrary graph. Two edges e=uv and f=xy of G are called co-distant (briefly: e co f) if they obey the topologically parallel edges relation. The Sadhana polynomial Sd(G,x), for counting qoc strips in G was defined by Ashrafi and co-authors as Sd(G,x)= cm(G,c)xE(G)-C where m(G,c), being the number of qoc strips of length c. This pol...
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A Study on Structural Aspects of Indoline-2, 3-Dione-3-Oxime: Experimental and Theoretical Approach
Issue:
Volume 1, Issue 2, September 2013
Pages:
11-17
Received:
8 August 2013
Published:
10 September 2013
Abstract: Indoline-2,3-dione-3-oxime(IDOX) was synthesized and characterized by IR, mass and 1H-NMR. The HyperChem 7.5 software was used for quantum mechanical calculations. The geometry optimization was carried out using Ab Initio method. The theoretical spectral data and QSAR parameters were generated with semi empirical single point AM1 method. The HOMO and LUMO frontier orbital energies were also computed for the optimized keto and enol forms of IDOX molecule. The experimental and theoretical spectral data are nearly comparable. The pH- metry studies indicated presence of one dissociable proton in IDOX.
Abstract: Indoline-2,3-dione-3-oxime(IDOX) was synthesized and characterized by IR, mass and 1H-NMR. The HyperChem 7.5 software was used for quantum mechanical calculations. The geometry optimization was carried out using Ab Initio method. The theoretical spectral data and QSAR parameters were generated with semi empirical single point AM1 method. The HOMO a...
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