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Journals / Gazi University Journal of Science / 2017 / Cilt: 30 - Sayı: 1

Synthesis, Crystal Structure, Spectroscopic and Density Functional Modelling Studies of The 2-Isopropylbenzimidazolium Tetrachloroplatinate(II) Monohydrate

Mahmut GOZELLE
Celal Tuğrul ZEYREK
Hüseyin ÜNVER
Nefise DİLEK
Fatma GÜMÜŞ
Pages
139–159
Publication Date
2017-03-14
DOI
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

There exists a good correlation between experimental and theoretical data for the complex.

📌 3 Key Takeaways

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Objective & Hypothesis:Synthesis, crystallographic characterization, spectroscopic and density functional modelling studies of the 2-isopropylbenzimidazolium tetrachloroplatinate monohydrate (C10H13N2)2.[PtCl4].H2O have been reported.
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Key Findings & Data:The compound is comprised of 2-isopropylbenzimidazole (Hipb)+: (C10H13N2)+ and [PtCl4]2- ions, respectively, linked by intermolecular hydrogen bonds N…Cl [3.249(4) from 3.660(7) Å], C…Cl [range from 3.553(7) to 3.895(7) Å] and O atom of anon-coordinating water molecule in the crystal structure N…O [2.728(8) Å], O…Cl [range from 3.234(6) to 3.451(7) Å], C…O [range from 3.350(7) to 3.545(1) Å] for the investigated compound.
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Conclusion & Impact:There exists a good correlation between experimental and theoretical data for the complex.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:Crystal structure · platinate salts · benzimidazole

Abstract

Synthesis, crystallographic characterization, spectroscopic and density functional modelling studies of the 2-isopropylbenzimidazolium tetrachloroplatinate monohydrate (C10H13N2)2.[PtCl4].H2O have been reported. The molecular structure of the compound was determined by single-crystal X-ray diffraction analysis. In the compound, the Pt atoms reside at a center of inversion. The compound is comprised of 2-isopropylbenzimidazole (Hipb)+: (C10H13N2)+ and [PtCl4]2- ions, respectively, linked by intermolecular hydrogen bonds N…Cl [3.249(4) from 3.660(7) Å], C…Cl [range from 3.553(7) to 3.895(7) Å] and O atom of anon-coordinating water molecule in the crystal structure N…O [2.728(8) Å], O…Cl [range from 3.234(6) to 3.451(7) Å], C…O [range from 3.350(7) to 3.545(1) Å] for the investigated compound. The molecular structure obtained from X-ray single-crystal analysis of the investigated compound in the ground state has been compared using Hartree-Fock (HF) and density functional theory (DFT) with the functionals B3LYP and PBE1PBE using the LANL2DZ basis set. The experimental (spectroscopic) and calculated vibrational frequencies (using DFT) of the title compound have been compared. There exists a good correlation between experimental and theoretical data for the complex.

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Cite This Article

GOZELLE, M., ZEYREK, C. T., ÜNVER, H., DİLEK, N., GÜMÜŞ, F. (2017). Synthesis, Crystal Structure, Spectroscopic and Density Functional Modelling Studies of The 2-Isopropylbenzimidazolium Tetrachloroplatinate(II) Monohydrate. Gazi University Journal of Science, Cilt: 30 - Sayı: 1, 139–159. https://ajindex.com/articles/254799

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