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Abstract <p>A new vanadium (V) complex [VO(dipic)(hpo)(H<sub>2</sub>O)] (<b>1</b>) (where “dipic” is dipicolinate and hpo is 1-(2-hydroxyphenyl)ethanone oxime) is synthesized with a oxime moiety and dipicolinato anion as ligands. Using single crystal X-ray diffraction technique, the structure of the complex <b>1</b> is determined. The theoretically optimized structure of the complex is obtained from DFT calculations predicting a distorted pentagonal-bipyramidal geometry. Theoretically predicted structure is in excellent match with the experimentally obtained structure utilizing X-ray single crystal diffraction analysis. Frontier molecular orbital (FMO) analysis, molecular electrostatic potential (MEP) are performed to understand the stability and reactivity characteristics of the complex. The simulated UV-Vis maximum absorption wavelength from TDDFT method is in excellent agreement with the experimentally observed λ<sub>max</sub>. Hirshfeld surface analysis indicates hydrogen bonding involving O–H<InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11502_2025_3719_Article_IEq1.gif" Format="GIF" Height="9" Rendition="HTML" Resolution="72" Type="Linedraw" Width="24" /> </InlineMediaObject> <EquationSource Format="TEX">\( \cdots \)</EquationSource> <!--InrgChem2560142Konar-m1--> </InlineEquation>O interactions play major role in stabilizing the molecular crystal. Interesting non-covalent interactions are revealed by a thorough examination of the complex’s solid state architecture. In the solid state, strong self-assembled complex formation is dependent on hydrogen bonding interactions, V⋯O, and V⋯N interactions.</p>

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Synthesis and Computational Elucidation of a New Dipicolinato-Vanadium(V) Complex: Crystal Structure, Hirsfeld Surface, FMO, MEP, and NCI Studies

  • 期刊论文

  • 发表日期：

    2025年7月9日

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  • Md Nur Hasan,
  • Shibashis Halder,
  • Amit Das,
  • Mohammad Raish,
  • Basudeb Dutta,
  • Atanu Jana,
  • Jagannath Pal,
  • Mridula Guin,
  • Saugata Konar

摘要

Abstract

A new vanadium (V) complex [VO(dipic)(hpo)(H2O)] (1) (where “dipic” is dipicolinate and hpo is 1-(2-hydroxyphenyl)ethanone oxime) is synthesized with a oxime moiety and dipicolinato anion as ligands. Using single crystal X-ray diffraction technique, the structure of the complex 1 is determined. The theoretically optimized structure of the complex is obtained from DFT calculations predicting a distorted pentagonal-bipyramidal geometry. Theoretically predicted structure is in excellent match with the experimentally obtained structure utilizing X-ray single crystal diffraction analysis. Frontier molecular orbital (FMO) analysis, molecular electrostatic potential (MEP) are performed to understand the stability and reactivity characteristics of the complex. The simulated UV-Vis maximum absorption wavelength from TDDFT method is in excellent agreement with the experimentally observed λmax. Hirshfeld surface analysis indicates hydrogen bonding involving O–H \( \cdots \) O interactions play major role in stabilizing the molecular crystal. Interesting non-covalent interactions are revealed by a thorough examination of the complex’s solid state architecture. In the solid state, strong self-assembled complex formation is dependent on hydrogen bonding interactions, V⋯O, and V⋯N interactions.