X-ray Structure and DFT Studies of a New Square Planar Silver(I) Complex of Ketene S,S-Dithioacetal Ligand

Saied M. Soliman, Yahia Nasser Mabkhot, Jörg Albering

Publikation: Beitrag in einer FachzeitschriftArtikel

Abstract

The [AgL2]ClO4 complex, where L is ketene S,S-dithioacetal type ligand, is synthesized and characterized using elemental analysis, different spectroscopic techniques (FTIR and NMR) and single crystal X-ray diffraction (SC-XRD). The Ag-atom is coordinated by two oxygen and two sulfur atoms of both bidentate ligands resulting in a distorted square planar environment augmented by two weak contacts with two oxygen atoms from the perchlorate anion. The H⋯H (42.0%), O⋯H (29.7%), C⋯H (10.8%) and S⋯H (11.7%) intermolecular contacts were quantified using Hirshfeld analysis. The PBEPBE and WB97XD methods are the best to predict the Ag–S and Ag–O(L) distances. Natural bond orbital (NBO) analysis showed that each ligand (L) transferred 0.1507 e (exp. 0.1715 e) to Ag-atom while the perchlorate anion lost 0.1748 e (exp. 0.1481 e) to silver {0.5227 e (exp. 0.5088 e)}.
Originalspracheenglisch
Seitenumfang10
FachzeitschriftJournal of Chemical Crystallography
DOIs
PublikationsstatusElektronische Veröffentlichung vor Drucklegung. - Feb 2019

Schlagwörter

  • Square planar silver(I) complex, crystal structure, DFT calculations

ASJC Scopus subject areas

  • Anorganische Chemie
  • !!Condensed Matter Physics
  • !!Chemistry(all)

Fields of Expertise

  • Sonstiges

Treatment code (Nähere Zuordnung)

  • Basic - Fundamental (Grundlagenforschung)

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