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Hirshfeld surface and theoretical studies of 2,2,2-trichloro-N,N-bis(2-(2,2,2-trichloroacetamido)phenyl)acetamide compound Aydogdu, Immihan Sezen Gumus, Ilkay Arslan, Hakan Acetamide Vibration spectrum Ab-initio calculations Redox active compound Density functional theory Hirshfeld surface analysis The vibrational frequencies, atomic charges and the related properties of the 2,2,2-trichloro-N,N-bis(2-(2,2,2-trichloroacetamido)phenyl)acetamide (H2LNNN) were investi-gated by Ab-initio Hartree-Fock (HF) and Density Functional Theory (DFT) methods such as BLYP, B3LYP, B3PW91 and mPW1PW91 functionals with 6-31G(d,p) and 6-311G(d,p) basis sets. The experimentally determined parameters were compared with those calculated theoretically and they were found to complement each other with a very good correlation. The theoretical vibrational spectrum of H2LNNN molecule was interpreted by means of potential energy distributions using the SQM 2.0 program. The Hirshfeld surface analysis was carried out to discuss the role of the hydrogen bonds and other intermolecular contacts in crystal lattice. Hirshfeld surface analysis revealed the occurrence of Cl⋯H, Cl⋯Cl, Cl⋯C, H···H, O⋯H, C···H and Cl···π interactions that display an important role on the crystal packing stabilization of the compound. Atlanta Publishing House LLC 2019-12-31 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf text/plain https://www.eurjchem.com/index.php/eurjchem/article/view/1920 10.5155/eurjchem.10.4.323-335.1920 European Journal of Chemistry; Vol. 10 No. 4 (2019): December 2019; 323-335 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/1920/pdf_1920 https://www.eurjchem.com/index.php/eurjchem/article/view/1920/2648 Copyright (c) 2019 Authors