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
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.
📌 3 Key Takeaways
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Objective & Hypothesis:: In this work, the novel compound [$HNC_5H_4B(OH)_2-4$] $Pt{left(CNright)}_4$ (1) has been synthesizedand structurally characterized.
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Key Findings & Data: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.
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Conclusion & Impact: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.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Domain Parameters
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.
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Cite This Article
SEVİNCEK, R., SUBASAT, H. K., GÜNGÖR, E. (2022). 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. Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Cilt: 11 - Sayı: 3, 1990–2000. https://ajindex.com/articles/538499
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