|
|
Iranian Journal of Chemistry and Chemical Engineering، جلد ۴۴، شماره ۶، صفحات ۱۶۱۷-۱۶۲۶
|
|
|
| عنوان فارسی |
|
|
| چکیده فارسی مقاله |
|
|
| کلیدواژه‌های فارسی مقاله |
|
|
| عنوان انگلیسی |
Synthesis, Characterisation, Crystal Structure, DFT, and Hirshfeld Surface Study of a Slightly Distorted Tetrahedral Zn(II) Complex Based on Triphenylphosphanol |
|
| چکیده انگلیسی مقاله |
An intriguing novel complex, [ZnCl2(Ph3POH)2], containing two equivalents of triphenylphosphanol (Ph3POH), was synthesized by reacting anhydrous ZnCl2 with triphenylphosphine in methanol, yielding a dichlorobis(triphenylphosphanol)-zinc(II) complex with the chemical formula C36H32Cl2O2P2Zn. The synthesized zinc complex was fully identified by molar conductivity, magnetic susceptibility, FT-IR, UV-Vis spectroscopy, and single-crystal X-Ray Diffraction (XRD). The single-crystal X-ray diffraction study proves that the complex possesses a metal-to-ligand ratio of 1:2, with each Ph₃POH ligand coordinating to the Zn(II) center in an unidentate mode via its oxygen atom. Spectroscopic analyses, along with single-crystal XRD results, validated the mononuclear configuration of the Zinc(II) complex. Calculations were carried out utilizing Density Functional Theory (DFT) at the B3LYP/6-311G level for the ligand and the B3LYP/LANL2DZ level for the Zn(II) complex. These computations evaluated the kinetic stability and reactivity of the ligand and its zinc complex by measuring the HOMO-LUMO electronic energy levels and generating the Molecular Electrostatic Potential (MEP) map. The Natural Bond Orbital (NBO) analysis revealed that the charge on the zinc ion decreased from +2.0 e to +0.989 e upon complexation. According to the Hirschfeld surface study, measured over dnorm, shape index, and curvedness, the main intermolecular interactions contributing to crystal packing are H... Cl/Cl...H, C...H/H...C, and H... H. |
|
| کلیدواژه‌های انگلیسی مقاله |
Zinc(II),Crystal structure,Triphenylphosphanol,Irregular tetrahedral shape,Hirshfeld surface study,NBO,MEP |
|
| نویسندگان مقاله |
Karwan Omer Ali |
Department of Chemistry, College of Education, Salahaddin University-Erbil, Erbil 44001, IRAQ
Nabil Adil Fakhre |
Department of General Science, College of Basic Education, University of Halabja, Halabja 46018, IRAQ
Salim Najm Aldain Saber |
Tishk International University, Erbil 44001, IRAQ
|
|
| نشانی اینترنتی |
https://ijcce.ac.ir/article_723970_27062d6fed670f3f6e353c30b498a555.pdf |
| فایل مقاله |
فایلی برای مقاله ذخیره نشده است |
| کد مقاله (doi) |
|
| زبان مقاله منتشر شده |
en |
| موضوعات مقاله منتشر شده |
|
| نوع مقاله منتشر شده |
|
|
|
|
برگشت به:
صفحه اول پایگاه |
نسخه مرتبط |
نشریه مرتبط |
فهرست نشریات
|