Title of article
An Iridatropylium Cation: Investigation of Electronic Structure
Author/Authors
Peikari, Ali Department of Chemistry - Kerman Branch, Islamic Azad University, Kerman , Ghiasi, Reza Department of Chemistry - Faculty of science - East Tehran branch, Islamic Azad university, QiamDasht
Pages
13
From page
55
To page
67
Abstract
A study of the [C6 H6 Ir(PH3 )3 ]+ iridatropylium cation structure based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental results in iridabenzene.The thermodynamic properties at different temperatures were calculated, revealing the correlations between standard heat capacity, standard entropy, standard enthalpy changes and temperature. Quantum theory of atoms in molecule analysis (QTAIM) was used for characterizing of Ir-P and Ir-c bonds.
Keywords
Iridatropylium cation , Molecular orbital analysis , NBO analysis , Thermodynamic , parameters , QTIAM analysis
Serial Year
2016
Record number
2495011
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