New di-n-butyltin(iv)-bis-(1-alkoxy-isoquinoline-4-nitrile thiolate): crystallographic and computational studies. Issue 23 (30th May 2022)

• Record Type: Journal Article
• Authors: Singh, Amita; Singh, Ayushi; Srivastava, Devyani; Kociok-Köhn, Gabriele; Köhn, Randolf D.; Kumar, Abhinav; Muddassir, Mohd.
• Is Part Of: CrystEngComm. Volume 24:Issue 23(2022)
• Page Start: 4274
• Page End: 4282
• Publication Date: 2022-05-30
• Subjects: Crystals -- Periodicals; Crystal growth -- Periodicals; Crystallography -- Periodicals; Cristaux -- Périodiques; Cristaux -- Croissance -- Périodiques; Cristallographie -- Périodiques; 548
• DOI: 10.1039/d2ce00536k
• Languages: English
• ISSNs: 1466-8033

Abstract

Abstract : Alcohol and n -Bu2 Sn 2+ assisted cyclization of dithiolate yielded two unexpected organotin(iv ) products, their reaction mechanism and nature of weak interactions assessed. Abstract : The reaction between di- n -butyltin(iv ) chloride with the dinegative dithiolate ligand 2-(cyanobenzo)nitrile-dithiolate in two different alcoholic media viz. methyl alcohol and ethyl alcohol fortuitously yielded di- n -butyltin(iv )-bis-(1-methoxy-isoquinoline-4-nitrile thiolate) (Sn-Me ) and di- n -butyltin(iv )-bis-(1-ethoxy-isoquinoline-4-nitrile thiolate) (Sn-Et ). Similarly the reaction of di- n -butyltin(iv ) chloride with 2-methoxy phenyl acetonitrile dithiolate yielded di- n -butyltin(iv )-2-methoxy phenyl acetonitrile dithiolate (2-MeCN-Sn ). These compounds have been characterized by micro analyses, IR, UV-vis, 1 H, 13 C and 119 Sn NMR spectroscopy as well as by single crystal X-ray diffraction technique in case of Sn-Et, Sn-Me . The X-ray analyses revealed that in both Sn-Me and Sn-Et, the Sn(iv ) center adopts a skew trapezoidal bipyramidal geometry with Sn at the centre and two sulfur and two ring nitrogen atoms of 1-alkoxy-isoquinoline-4-nitrile thiolates are at the corners of a trapezoid with two n -butyl groups adopting axial positions resembling the cis – trans pathway. Both Sn-Me and Sn-Et display varied types of non-covalent interactions. The nature of these interactions has been addressed with the aid of Hirshfeld surface analysis, density functional theory and quantum theory of atoms-in-molecules (QTAIM) analyses.