Randic and Schultz molecular topological indices and their correlation with some X-ray absorption parameters

International Conference on Recent Trends in Physics 2016

Khatri, Sunil^1 ; Kekre, Pravin A.^2 ; Mishra, Ashutosh^3

Shri R.G.P.G. Professional Institute, Indore, India^1

P.M.B. Gujarati Science College, Indore, India^2

School of Physics Devi Ahilya University, Indore, India^3

关键词: Edge shift;    Good correlations;    Graph theoretical approach;    Metal edges;    Molecular systems;    Organic molecules;    Physic-chemical properties;    Topological index;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/755/1/012023/pdf
DOI  :  10.1088/1742-6596/755/1/012023

来源: IOP

【 摘 要 】

The properties of a molecular system are affected by the topology of molecule. Therefore many studies have been made where the various physic-chemical properties are correlated with the topological indices. These studies have shown a very good correlation demonstrating the utility of the graph theoretical approach. It is, therefore, very natural to expect that the various physical properties obtained by the X-ray absorption spectra may also show correlation with the topological indices. Some complexes were used to establish correlation between topological indices and some X-ray absorption parameters like chemical shift. The chemical shift is on the higher energy side of the metal edge in these complexes. The result obtained in these studies shows that the topological indices of organic molecule acting as a legands can be used for estimating edge shift theoretically.