Molecular graph

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1 - The Correlation between Molecular Graph Properties and Vibrational Frequencies
Gholarn Hossein Shafiee Seyed Abdolreza Sadjadi Jamshid Najafpour Hadi Shafice

It seems that the general applicability of the quantum theory of atoms in molecules (QTAIM) oncharacterizing the bonded interactions is still questionable even afier 30 years since its formulation. Fordemonstrating the generality of bonding schemes in QTA IM, ea( isomer چکیده کامل

It seems that the general applicability of the quantum theory of atoms in molecules (QTAIM) oncharacterizing the bonded interactions is still questionable even afier 30 years since its formulation. Fordemonstrating the generality of bonding schemes in QTA IM, ea( isomers were chosen as the modelsystems and the results from molecular charge density analysis and vibrational normal modes werecompared to each other. It was demonstrated that the mathematical properties of the elements of moleculargraph, derived from charge density analysts, have (m excellent correlation with the properties of thevibrational normal modes. The excellent correlation among four different indices of chemical bond i.e. internuclear distances, th.QTAIM bond orders (q) پرونده مقاله

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2 - Topological Analysis of Theoretical Charge Density of Alkali Metal Cations (LC, Na+, le)ICrown Ether (18e6) Complexes
J. Narafpour A. Sadjadi

The DO1(18c6)fi (MwLi. Na. K and I 8c6=18-crown-6) complexes have been chosen as the model systems toinvestigate the nature of chemical bonds between alkali metal cations and large mffitidentaie orgmnic ligands.The B3LYP/6-3I+G(d,p) level of calculation has been used fo چکیده کامل

The DO1(18c6)fi (MwLi. Na. K and I 8c6=18-crown-6) complexes have been chosen as the model systems toinvestigate the nature of chemical bonds between alkali metal cations and large mffitidentaie orgmnic ligands.The B3LYP/6-3I+G(d,p) level of calculation has been used for obtaining equilibrium geernetnes and p(r)functions (electron density distributions). By the aid of fundamental physical theorems implemented inQuantum Theory of Atoms in Molecules (QTAINA), the structures and the physical nature of chemical bondshose been determined for cited species at the mentioned theoretical level. These results establish the metaloxygenin all complexes in this work as ionic. The Li+ shows the coordination number of 3 with Igen crownether and Na and rexhibits the coordination number of 6. پرونده مقاله

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3 - A New Version of the Edge Geometric-Arithmetic Index
M. Saki

we consider the second of the edge version of geometric arithmetic index of graphs belonging to the class of geometric- arithmetic indices. Its related to the new versions of vertex Szeged index and PI index of line graphs. The main properties of are considered, such a چکیده کامل

we consider the second of the edge version of geometric arithmetic index of graphs belonging to the class of geometric- arithmetic indices. Its related to the new versions of vertex Szeged index and PI index of line graphs. The main properties of are considered, such as upper and lower bounds. We compare the second version of the edge geometricarithmetic indices for some graphs, TUC4C6C8 [p,q]nanotorus and molecular octane isomers. پرونده مقاله

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4 - On ‎c‎omputing the general Narumi-Katayama index of some ‎graphs
S. Z. Aghamohammadi&lrm;

&lrm;The Narumi-Katayama index was the first topological index defined&lrm; &lrm;by the product of some graph theoretical quantities&lrm;. &lrm;Let $G$ be a &lrm;simple graph with vertex set $V = \{v_1,\ldots&lrm;, &lrm;v_n \}$ and $d(v)$ be&lrm; &lrm;the degree of vert چکیده کامل

&lrm;The Narumi-Katayama index was the first topological index defined&lrm; &lrm;by the product of some graph theoretical quantities&lrm;. &lrm;Let $G$ be a &lrm;simple graph with vertex set $V = \{v_1,\ldots&lrm;, &lrm;v_n \}$ and $d(v)$ be&lrm; &lrm;the degree of vertex $v$ in the graph $G$&lrm;. &lrm;The Narumi-Katayama &lrm;index is defined as $NK(G) = \prod_{v\in V}d(v)$&lrm;. &lrm;In this paper,&lrm; &lrm;the Narumi-Katayama index is generalized using a $n$-vector $x$&lrm; &lrm;and it is denoted by $GNK(G&lrm;, &lrm;x)$ for a graph $G$&lrm;. &lrm;Then&lrm;, &lrm;we obtain &lrm;some bounds for $GNK$ index of a graph $G$ by terms of clique&lrm; &lrm;number and independent number of $G$&lrm;. &lrm;Also we compute the $GNK$ &lrm;index of splice and link of two graphs&lrm;. &lrm;Finally&lrm;, &lrm;we use from our&lrm; &lrm;results to compute the $GNK$ index of a class of &lrm;dendrimers. پرونده مقاله

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5 - On edge Co-PI indices
A. Arjomandfar O. Khormali

In this paper, at first we mention to some results related to PI and vertex Co-PI indices and then we introduce the edge versions of Co-PI indices. Then, we obtain some properties about these new indices.

In this paper, at first we mention to some results related to PI and vertex Co-PI indices and then we introduce the edge versions of Co-PI indices. Then, we obtain some properties about these new indices. پرونده مقاله

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