Synthesis, crystal structure, spectroscopic and density functional modelling studies of the 2-isopropylbenzimidazolium tetrachloroplatinate(II) monohydrate
[ X ]
Tarih
2017
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Gazi Üniversitesi
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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 a non-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 and calculated vibrational frequencies of the title compound have been compared. There exists a good correlation between experimental and theoretical data for the complex. © 2017, Gazi University Eti Mahallesi. All rights reserved.
Açıklama
Anahtar Kelimeler
Benzimidazole, Crystal Structure, Density Functional, Hydrogen Bond, Platinate Salts, Theory
Kaynak
Gazi University Journal of Science
WoS Q Değeri
N/A
Scopus Q Değeri
Q2
Cilt
30
Sayı
1
