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

Autor:	Resul Sevinçek, Elif Gungor, Hülya Kara Subasat
Jazyk:	turečtina
Rok vydání:	2021
Předmět:	chemistry.chemical_classification chemistry.chemical_compound Chemistry Polymer chemistry Pyridine Fizik Uygulamalı Salt (chemistry) Boroxine compound DFT calculations Hirshfeld surface analysis Density functional theory Boronic acid Ion Physics Applied
Zdroj:	Volume: 11, Issue: 3 1990-2000 Journal of the Institute of Science and Technology
ISSN:	2146-0574 2536-4618
Popis:	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.
Databáze:	OpenAIRE
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