New compound of pyridine-4-boronic acid cation and ptleft(CNright)4 anion salt: Synthesis,structural properties, hirshfeld surface analysis and density functional theory calculations

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, ??=90?, ß= 110.35(3), ?=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.