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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
Immihan Sezen Aydogdu (1,*)
, Ilkay Gumus (2) , Hakan Arslan (3) (1) Department of Chemistry, Faculty of Arts and Science, Mersin University, Mersin, 33343, Turkey
(2) Department of Basic Sciences, Faculty of Maritime, Mersin University, Mersin, 33343, Turkey
(3) Department of Chemistry, Faculty of Arts and Science, Mersin University, Mersin, 33343, Turkey
(*) Corresponding Author
Received: 24 Aug 2019 | Revised: 17 Oct 2019 | Accepted: 22 Oct 2019 | Published: 31 Dec 2019 | Issue Date: December 2019
Abstract
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.
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DOI: 10.5155/eurjchem.10.4.323-335.1920
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This study was supported by Research Fund of Mersin University in Turkey with Project Number: 2018-1-TP2-2799.
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DOI Link: https://doi.org/10.5155/eurjchem.10.4.323-335.1920
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European Journal of Chemistry 2019, 10(4), 323-335 | doi: https://doi.org/10.5155/eurjchem.10.4.323-335.1920 | Get rights and content
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