Synthesis, Characterization, Hirshfeld Surface Analysis, DFT Study and Molecular Docking of 1,3‐Bis(4‐chlorophenyl)‐ 5‐(4‐chlorobenzyl)‐1,3,5‐triazinane-Reference-Cited by-同舟云学术

Synthesis, Characterization, Hirshfeld Surface Analysis, DFT Study and Molecular Docking of 1,3‐Bis(4‐chlorophenyl)‐ 5‐(4‐chlorobenzyl)‐1,3,5‐triazinane

Published:2023-11-05 Issue:41 Volume:8 Page:
ISSN:2365-6549
Container-title:ChemistrySelect
language:en
Short-container-title:ChemistrySelect

Author:

Lamraoui Hanane¹²,Zegheb Nadjiba³^ORCID,Benmekhbi Lotfi⁴,Khadri Amina²,Ababsa Saida²,Lamraoui Imane⁵⁶,Lamraoui Messaouda⁷,Aissani Linda⁸,Bouchemma Ahcen²

Affiliation:

1. Department of material sciences Faculty of Science and Technology Abbés Laghrour University 40000 Khenchela Algeria

2. Department of chemistry Applied Chemistry and Materials Technology Laboratory LCATM University of Oum El Bouaghi 42000 Oum El Bouaghi Algeria

3. Department of chemistry VTRS Laboratory University of El Oued B.P.789 39000 El Oued Algeria

4. Department of chemistry Constantine Materials Chemistry Laboratory Constantine 1 University 25000 Constantine Algeria

5. Higher National School of Biotechnology “Toufik Khaznadar” (ENSB) 25000 Constantine Algeria

6. Department of Natural and Life Sciences Laboratory of Biotechnology of Natural Substances and Applications Larbi Ben M'Hidi University 42000 Oum El Bouaghi Algeria

7. Department of Natural and Life Sciences Laboratory of Biomathematics Biophysics Biochemistry and Scientometrics University of Bejaia Béjaïa 06000 Bejaia Algeria

8. Department of Science and Technology AbbésLaghrour University 40000 Khenchela Algeria

Abstract

AbstractA new compound, 1,3‐bis(4‐chlorophenyl)‐5‐(4‐chlorobenzyl)‐1,3,5‐triazinane, C22H20Cl3N3 (I), was synthesized, and its structure was determined by X‐ray diffraction, along with various spectroscopic methods, UV‐VIS, FT‐IR, NMR 1H and 13C. The crystal belongs to the monoclinic system with a=7.1503 (5) Å; b=12.9506(10) Å; c=21.9709 (16) Å; β=96.637(2)° and space group P21/c. Hirshfeld surface analysis and two‐dimensional fingerprint plots were used to quantify the interatomic interactions present in the crystal. The molecular structure of (I) was determined by DFT calculations using the BP86‐D functional and a TZP basis set. The geometry optimizations and vibrational frequencies were calculated, and Natural atomic orbital charges were investigated using NBO 6.0 program.

Publisher

Wiley

Subject

General Chemistry

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