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

Mahmut Gozelle; Celal Tuğrul Zeyrek; Hüseyin Ünver; Nefise Dilek; Fatma Gümüş

Research Article

Year 2017, Volume: 30 Issue: 1, 139 - 159, 14.03.2017

Mahmut Gozelle , Celal Tuğrul Zeyrek , Hüseyin Ünver , Nefise Dilek Fatma Gümüş

Abstract

References

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

Year 2017, Volume: 30 Issue: 1, 139 - 159, 14.03.2017

Mahmut Gozelle , Celal Tuğrul Zeyrek , Hüseyin Ünver , Nefise Dilek Fatma Gümüş

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.

Keywords

Crystal structure, platinate salts, benzimidazole, density functional theory, hydrogen bond.

References

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Details

Primary Language	English
Subjects	Engineering
Journal Section	Physics
Authors	Mahmut Gozelle Celal Tuğrul Zeyrek Hüseyin Ünver Nefise Dilek This is me Fatma Gümüş This is me
Publication Date	March 14, 2017
Published in Issue	Year 2017 Volume: 30 Issue: 1

Cite

APA	Gozelle, M., Zeyrek, C. T., Ünver, H., Dilek, N., et al. (2017). Synthesis, Crystal Structure, Spectroscopic and Density Functional Modelling Studies of The 2-Isopropylbenzimidazolium Tetrachloroplatinate(II) Monohydrate. Gazi University Journal of Science, 30(1), 139-159.
AMA	Gozelle M, Zeyrek CT, Ünver H, Dilek N, Gümüş F. Synthesis, Crystal Structure, Spectroscopic and Density Functional Modelling Studies of The 2-Isopropylbenzimidazolium Tetrachloroplatinate(II) Monohydrate. Gazi University Journal of Science. March 2017;30(1):139-159.
Chicago	Gozelle, Mahmut, Celal Tuğrul Zeyrek, Hüseyin Ünver, Nefise Dilek, and Fatma Gümüş. “Synthesis, Crystal Structure, Spectroscopic and Density Functional Modelling Studies of The 2-Isopropylbenzimidazolium Tetrachloroplatinate(II) Monohydrate”. Gazi University Journal of Science 30, no. 1 (March 2017): 139-59.
EndNote	Gozelle M, Zeyrek CT, Ünver H, Dilek N, Gümüş F (March 1, 2017) Synthesis, Crystal Structure, Spectroscopic and Density Functional Modelling Studies of The 2-Isopropylbenzimidazolium Tetrachloroplatinate(II) Monohydrate. Gazi University Journal of Science 30 1 139–159.
IEEE	M. Gozelle, C. T. Zeyrek, H. Ünver, N. Dilek, and F. Gümüş, “Synthesis, Crystal Structure, Spectroscopic and Density Functional Modelling Studies of The 2-Isopropylbenzimidazolium Tetrachloroplatinate(II) Monohydrate”, Gazi University Journal of Science, vol. 30, no. 1, pp. 139–159, 2017.
ISNAD	Gozelle, Mahmut et al. “Synthesis, Crystal Structure, Spectroscopic and Density Functional Modelling Studies of The 2-Isopropylbenzimidazolium Tetrachloroplatinate(II) Monohydrate”. Gazi University Journal of Science 30/1 (March 2017), 139-159.
JAMA	Gozelle M, Zeyrek CT, Ünver H, Dilek N, Gümüş F. Synthesis, Crystal Structure, Spectroscopic and Density Functional Modelling Studies of The 2-Isopropylbenzimidazolium Tetrachloroplatinate(II) Monohydrate. Gazi University Journal of Science. 2017;30:139–159.
MLA	Gozelle, Mahmut et al. “Synthesis, Crystal Structure, Spectroscopic and Density Functional Modelling Studies of The 2-Isopropylbenzimidazolium Tetrachloroplatinate(II) Monohydrate”. Gazi University Journal of Science, vol. 30, no. 1, 2017, pp. 139-5.
Vancouver	Gozelle M, Zeyrek CT, Ünver H, Dilek N, Gümüş F. Synthesis, Crystal Structure, Spectroscopic and Density Functional Modelling Studies of The 2-Isopropylbenzimidazolium Tetrachloroplatinate(II) Monohydrate. Gazi University Journal of Science. 2017;30(1):139-5.

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