New Compound of Pyridine-4-Boronic Acid Cation and Pt(CN)4 Anion Salt: Synthesis, Structural Properties, Hirshfeld Surface Analysis and Density Functional Theory Calculations

Year 2021, , 1990 - 2000, 01.09.2021

Elif Güngör , Resul Sevinçek , Hülya Kara Subasat

https://doi.org/10.21597/jist.859627

Abstract

In this work, the novel compound [HNC5H4B(OH)2-4][Pt(CN)4] (1) has been synthesized and structurally characterized. The compound (1) crystallizes in monoclinic, space group P21/c, a=5.6159(11) Å, b=14.656(3) Å, c=11.619(2) Å, 𝛼=90, β= 110.35(3), γ=90, V= 896.6(3) Å3, Z=2. The optimum molecular geometry parameters have been investigated with the DFT/B3LYP method. All geometric parameters are found in good agreement with crystallographic and computational results. Contributions of fragments molecular orbitals (HOFO-LUFO) to frontier molecular orbitals (HOMOLUMO) are calculated charge transferred from Pt moiety to other fragments.

Keywords

Boroxine compound, DFT calculations, Hirshfeld surface analysis

Supporting Institution

Balikesir University

Project Number

BAP-2013/23

Thanks

The authors thank to University of Balikesir (BAP-2013/23) for financial support, as well as Professor Guy Orpen (School of Chemistry, Bristol University, England) for the use of the X-ray diffractometer.

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