Molecular structures and calculations of reactivity descriptors of new di-organotin (IV) phenoxyacetohydroxamate complexes: Insights from density functional theory

Article type: Research Article

Authors: Choudhary, Vineet Kumar^a | Bhardwaj, Sachin^a | Bhatt, Arvind Kumar^b | Sharma, Neeraj^{a; *}

Affiliations: [a] Department of Chemistry, Himachal Pradesh University, Summer Hill, Shimla-5, India | [b] Department of Biotechnology, Himachal Pradesh University, Summer Hill, Shimla-5, India

Correspondence: [*] Corresponding author: Neeraj Sharma, Department of Chemistry, Himachal Pradesh University, Summer Hill Shimla-5, India. Tel.: +91 941 8453504; Fax: +91 177 2830775; E-mail: neerajsharma_univ@yahoo.co.in.

Abstract: The new diorganotin (IV) phenoxyacetohydroxamate complexes of composition [Me2Sn(HL)2] (I) and [n- Bu2Sn(HL)2] (II) (where KHL = potassium phenoxyacetohydroxamate (PhOAHK = C6H5OCH2CONHOK); [Me2Sn (C6H5OCH2CONHO)2] (I) and [n-Bu2Sn(C6H5OCH2CONHO)2] (II) have been synthesized by the reactions of Me2SnCl2 and n-Bu2SnCl2 with biologically important potassium phenoxyacetohydroxamate ligand (KHL) in predetermined 1:2 molar ratio (metal:ligand) in anhydrous methanol + benzene under reflux and thoroughly characterized by various spectral techniques. The gas phase optimized geometry computed by using the B3LYP/6-311+⁣+G (d,p) method has depicted distorted octahedral geometry. The molecular properties such as ionization potential (IP), electron affinity (EA), chemical potential (μ), hardness (η), softness (S), electronegativity (χ) and electrophilicity index (ω) have been calculated from the energies of frontier molecular orbitals (HOMO-LUMO energy values) to have an insight into energy distortion and energetic behaviour.

Keywords: Diorganotin (IV) complexes, potassium phenoxyacetohydroxamate, molecular structures, reactivity descriptors, DFT calculations

DOI: 10.3233/JCM-190050

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 20, no. 1, pp. 157-166, 2020