A C-PCM Outlook of Structural and Spectroscopic (IR,1H NMR) Properties of [Cp2Mo(6-mercaptopurine)]Cl Complex

被引：0
|
作者：
Azari, Maryam [1 ]
Ghiasi, Reza [2 ]
Mirza, Behrooz [1 ]
机构：
[1] Islamic Azad Univ, Dept Chem, Karaj Branch, Karaj, Iran
[2] Islamic Azad Univ, Dept Chem, East Tehran Branch, Tehran, Iran
来源：
CHEMISTRY AFRICA-A JOURNAL OF THE TUNISIAN CHEMICAL SOCIETY | 2024年 / 7卷 / 04期
关键词：
Molybdenocene; 6-mercaptopurine; Antitumor; C-PCM; H-1; NMR; GAUSSIAN-BASIS SETS; ELECTRONIC-PROPERTIES; CHEMICAL-SHIFT; ANTITUMOR METALLOCENES; MOLECULAR CALCULATIONS; ABSORPTION-SPECTRA; SOLVENT POLARITY; ENERGIES; DFT; REPRESENTATION;
D O I：
10.1007/s42250-024-00889-3
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
In the present research, solvent effect on the structure and spectroscopic properties of two isomers of Cp2Mo(6-mercaptopurine)](+) complex was illustrated. Solvent effect was investigated using conductor-like polarizable continuum model (C-PCM). Solvation energy, relative energy and dipole moment values of these complexes were computed. Vibrational analyses and H-1 NMR of the two proposed structures of title complex was reported. The impact of solvent on the energetic stability, polarity, N-H stretching vibration and H7 chemical shift was illustrated. Correlations of these parameters with McRae function (F-McRae(epsilon)) and Suppan function (F-Suppan(epsilon)) were clarified.
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页码：2029 / 2035
页数：7
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