New Compound of Pyridine-4-Boronic Acid Cation and $Pt{left(CNright)}_4$ Anion Salt: Synthesis,Structural Properties, Hirshfeld Surface Analysis and Density Functional Theory Calculations

Abstract

: In this work, the novel compound [$HNC_5H_4B(OH)_2-4$] $Pt{left(CNright)}_4$ (1) has been synthesizedand structurally characterized. The compound (1) crystallizes in monoclinic, space group $P2_1$/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) $Å^3$ , Z=2.The optimum molecular geometry parameters have been investigated with the DFT/B3LYP method. Allgeometric parameters are found in good agreement with crystallographic and computational results.Contributions of fragments molecular orbitals (HOFO-LUFO) to frontier molecular orbitals (HOMO LUMO) are calculated charge transferred from Pt moiety to other fragments.