Title of article
Quantum Mechanical Study of the Structure, NBO and HOMO–LUMO Analysis of Molecule Oxaliplatinium
Author/Authors
Ghiasi, Reza Department of Chemistry - Basic science faculty - East Tehran Branch, Islamic Azad University, Qiam Dasht, Tehran , Parseh, Nooshin Department of Chemistry - Basic science faculty - East Tehran Branch, Islamic Azad University, Qiam Dasht, Tehran
Pages
9
From page
25
To page
33
Abstract
Oxaliplatinium is an anticancer drug, used in chemotherapy. To investigate the oxaliplatinium structure based on frontier orbital analysis, thermodynamic analysis and natural bond orbital (NBO) theory is the main objective of the present research. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The NBO charges, the values of electric dipole moment (µ) of the molecule were computed using DFT calculations. As a result, the optimized geometry shows a good agreement with the similar experimental results.
Keywords
Oxaliplatin , DFT calculation , Molecular orbital analysis , NBO analysis , Thermodynamic parameters
Serial Year
2014
Record number
2494115
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