AN IRIDATROPYLIUM CATION: INVESTIGATION OF ELECTRONIC STRUCTURE

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Peikari Ali; GHIASI REZA

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Journal Paper

Paper Information

Journal: JOURNAL OF APPLIED CHEMICAL RESEARCH Year:2016 | Volume:10 | Issue:4 Page(s): 55-67

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Information Journal Paper

Title

AN IRIDATROPYLIUM CATION: INVESTIGATION OF ELECTRONIC STRUCTURE

Author(s)

Peikari Ali | GHIASI REZA | Issue Writer Certificate

Keywords

IRIDATROPYLIUM CATION

MOLECULAR ORBITAL ANALYSIS

NBO ANALYSIS

THERMODYNAMIC PARAMETERS

QTIAM ANALYSIS

Abstract

A study of the [C6H6Ir (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.

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APA: Copy

Peikari, Ali, & GHIASI, REZA. (2016). AN IRIDATROPYLIUM CATION: INVESTIGATION OF ELECTRONIC STRUCTURE. JOURNAL OF APPLIED CHEMICAL RESEARCH (JACR), 10(4), 55-67. SID. https://sid.ir/paper/323050/en

Vancouver: Copy

Peikari Ali, GHIASI REZA. AN IRIDATROPYLIUM CATION: INVESTIGATION OF ELECTRONIC STRUCTURE. JOURNAL OF APPLIED CHEMICAL RESEARCH (JACR)[Internet]. 2016;10(4):55-67. Available from: https://sid.ir/paper/323050/en

IEEE: Copy

Ali Peikari, and REZA GHIASI, “AN IRIDATROPYLIUM CATION: INVESTIGATION OF ELECTRONIC STRUCTURE,” JOURNAL OF APPLIED CHEMICAL RESEARCH (JACR), vol. 10, no. 4, pp. 55–67, 2016, [Online]. Available: https://sid.ir/paper/323050/en

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