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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
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