Solvent Effects on the Structure And Spectroscopic Properties of the Second-Generation Anticancer Drug Carboplatin: A Theoretical Insight
- 作者: Rezazadeh M.1, Ghiasi R.2, Jamehbozorgi S.3
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隶属关系:
- Department of Chemistry, Faculty of Science, Arak Branch
- Department of Chemistry, East Tehran Branch, Qiam Dasht
- Department of Chemistry, Faculty of Science, Hamedan Branch
- 期: 卷 59, 编号 1 (2018)
- 页面: 245-251
- 栏目: Article
- URL: https://journals.rcsi.science/0022-4766/article/view/161865
- DOI: https://doi.org/10.1134/S0022476618010390
- ID: 161865
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详细
In this investigation, the structural, electronic, and spectroscopic properties of the anticancer active molecule, carboplatin, were investigated in gas and solution phases. Based on the polarizable continuum model (PCM), the solvent effect on the structural parameters, frontier orbital energies, and spectroscopic parameters of the complex were explored. The results specify that the solvent polarity plays a significant role in the properties of the complex. The calculated vibrational frequencies were employed to decide the types of molecular motions related with each of the experimental bands observed. The nonlinear optical properties of the complex reveal that changes induced in the solvents have a small effect on the hyperpolarizability.
作者简介
M. Rezazadeh
Department of Chemistry, Faculty of Science, Arak Branch
编辑信件的主要联系方式.
Email: rezaghiasi1353@yahoo.com
伊朗伊斯兰共和国, Arak
R. Ghiasi
Department of Chemistry, East Tehran Branch, Qiam Dasht
Email: rezaghiasi1353@yahoo.com
伊朗伊斯兰共和国, Tehran
S. Jamehbozorgi
Department of Chemistry, Faculty of Science, Hamedan Branch
Email: rezaghiasi1353@yahoo.com
伊朗伊斯兰共和国, Hamedan
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