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An unexpected single crystal structure of nickel(II) complex: Spectral, DFT, NLO, magnetic and molecular docking studies 1 1 Introduction 1 2 Experimental section 2 2.1 Materials and methods 2 2.2 Chemistry 2 2.2.1 Synthesis 2 2.2.2 Crystallography 2 2.3 Computational details 2 2.4 Molecular docking 3 2.4.1 Molecular modelling platform 3 2.4.2 Molecular docking studies 3 2.4.3 Sample and protein structures preparation 3 2.4.4 Docking 3 2.5 Chemical descriptors calculation 3 2.5.1 ADME analysis 3 2.5.2 Toxicity risks assessment 3 3 Result and discussions 3 3.1 Description of crystal structure 3 3.2 Computational procedures 4 3.2.1 Molecular geometry 4 3.2.2 Vibrational assignments 4 3.2.3 Electronic absorption spectra 5 3.2.4 Frontier molecular orbitals studies 6 3.2.5 Mulliken atomic charges 7 3.2.6 Molecular electrostatic potential (MEP) 7 3.2.7 Nonlinear optical (NLO) properties 9 3.3 Electrochemical properties 9 3.4 Magnetic properties 9 3.5 Molecular docking 10 3.5.1 Binding energy and molecular interaction of Docking studies 10 3.5.2 Screening through pharmacokinetic properties 11 4 Conclusions 13 Declaration of Competing Interest 13 CRediT authorship contribution statement 13

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Language

UND

Category

nonfiction