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.

引用

页码：2029 / 2035

页数：7

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