Abstract
In the present work, we propose a new idea, influence of green solvents (DMSO, Water) effect in structural parameter, ESP, NLO, orbital and population analysis (Mulliken, NPA, CHELPG) of 2-Nitrophenylhydrazine(2NPH) were determined by using quantum chemical density functional theory with B3LYP/6-311++G(d,p) as basis set. Employing atoms in molecules theory (AIM) to find the binding energies, ellipticity and Laplacian of the electron density projection by electron localization function (ELF) and Localized electron locator (LOL). An electron density (ED) based methodology is used to identification of inter/intra molecular interactions based on independent gradient model (IGM). Hirshfeld molecular surface analysis have also been performed and NCI analysis is performed to expose covalent-bonding pattern for title molecule. (C) 2021 Elsevier B.V. All rights reserved.