Hemi Labile Intramolecular N → Sn Coordination in a Diorganotin (IV) Sulfide [R2Sn(µ-S)]2 (R = 2-phenylazophenyl) Complex: Synthesis, Structure, DFT-NBO and Antibacterial Studies. (1st September 2021)

• Record Type: Journal Article
• Authors: Mishra, Abhishek; Kumar, Ravi; Khandelwal, Amitap; Lama, Prem; Chhabra, Meenu; Metre, Ramesh K.
• Is Part Of: Polyhedron. Volume 205(2021)
• Publication Date: 2021-09-01
• Subjects: Organotin sulfides -- Single crystal X-ray crystallography -- Antibacterial behavior -- TD-DFT -- Natural bond orbital (NBO) analysis; Chemistry, Inorganic -- Periodicals; Chimie inorganique -- Périodiques; Organometaalverbindingen; Anorganische chemie; 546.05
• DOI: 10.1016/j.poly.2021.115302
• Languages: English
• ISSNs: 0277-5387

Abstract

Graphical abstract: A cyclic dinuclear diorganotin sulfide cage [(R2 Sn(µ-S)]2 (1 ) (R = 2-phenylazophenyl) involving hemi labile intramolecular N→Sn coordination has been synthesized, structurally characterized by single crystal X-ray crystallography. DFT and NBO calculations were performed on complex 1 in order to analyse the bonding and structural features of the complex. Antibacterial studies of complex 1 revealed significant action against gram-positive and negative strains. Abstract: The dinuclear diorganotin sulfide [R2 Sn(µ-S)]2 (1 ) (R = 2-phenylazophenyl) was synthesized by the room temperature reaction of the N → Sn intramolecularly coordinated starting precursor R2 SnCl2 and Na2 S·9H2 O in acetone/methanol (1:1). The molecular structure of 1 was primarily characterized by single crystal X-ray crystallography. Furthermore, 1 was also characterized by other experimental techniques, such as 1 H, 13 C and 119 Sn NMR, ESI-MS, FTIR spectroscopy. Complex 1 crystallized in the monoclinic P 21 /n space group. Each tin center of complex 1 is pentacoordinated and acquires a distorted trigonal bipyramidal geometry. Time dependent density functional theory (TD-DFT) analysis revealed that the transitions observed in complex 1 are predominantly of the ligand-to-ligand type. Natural bond orbital (NBO) analysis showed that complex 1 consists of three ionic bonds (2Sn-C and Sn-S) and two ligand to metal coordinate bonds (S → Sn and N → Sn). HOMO-LUMO analysis suggested that the HOMO of complex 1 is mainly sulfur based. The complex 1 showed significant bactericidal activity against both gram positive and negative bacteria.