European Journal of Chemistry

Hirshfeld surface and theoretical studies of 2,2,2-trichloro-N,N-bis(2-(2,2,2-trichloroacetamido)phenyl)acetamide compound

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Published: Dec 31, 2019
DOI: https://doi.org/10.5155/eurjchem.10.4.323-335.1920
Keywords:
Acetamide, Vibration spectrum, Ab-initio calculations, Redox active compound, Density functional theory, Hirshfeld surface analysis
Section
Research Article
Issue
Vol. 10 No. 4 (2019): December 2019
Dates
Received 2019-08-24
Accepted 2019-10-22
Published 2019-12-31
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Immihan Sezen Aydogdu
Department of Chemistry, Faculty of Arts and Science, Mersin University, Mersin, 33343, Turkey
http://orcid.org/0000-0002-7334-0562
Ilkay Gumus
Department of Basic Sciences, Faculty of Maritime, Mersin University, Mersin, 33343, Turkey
http://orcid.org/0000-0002-9398-0057
Hakan Arslan
Department of Chemistry, Faculty of Arts and Science, Mersin University, Mersin, 33343, Turkey
http://orcid.org/0000-0003-0046-9442

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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Aydogdu, I. S.; Gumus, I.; Arslan, H. Hirshfeld Surface and Theoretical Studies of 2,2,2-Trichloro-N,N-bis(2-(2,2,2-trichloroacetamido)phenyl)acetamide Compound. Eur. J. Chem. 2019, 10, 323-335.

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Supporting Agencies

This study was supported by Research Fund of Mersin University in Turkey with Project Number, 2018-1-TP2-2799.
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