Crystal Structure and Computational Study of 5-Ethyl-4-(4-Methoxyphenethyl)-4,5-Dihydro-3H-1,2,4-Triazol-3-One and 4-(4-Methoxyphenethyl)-5-Propyl-4,5-Dihydro-3H-1,2,4-Triazol-3-One

Bülbül H., YILDIRIM S., Köysal Y., Ünlüer D., Soylu M. S., Butcher R.

Crystallography Reports, vol.65, no.7, pp.1133-1137, 2020 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 65 Issue: 7
  • Publication Date: 2020
  • Doi Number: 10.1134/s1063774520070044
  • Journal Name: Crystallography Reports
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Compendex, INSPEC, zbMATH
  • Page Numbers: pp.1133-1137
  • Karadeniz Technical University Affiliated: No

Abstract

Abstract: Molecular structures of compounds 5-ethyl-4-(4-methoxyphenethyl)-4,5-dihydro-3H-1,2,4-triazol-3-one, (C13H17N3O2) (I) and 4-(4-methoxyphenethyl)-5-propyl-4,5-dihydro-3H-1,2,4-triazol-3-one, (C14H19N3O2) (II) were studied by single crystal X-ray diffraction. Molecular compound I crystallizes in the monoclinic space group P21 with Z = 2, while molecular compound II crystallizes in the monoclinic space group P21/c with Z = 4. The molecular geometries of the compounds I and II were optimized using computational quantum mechanical methods: the density functional theory and the Hartree–Fock approximation. Theoretical values of bond lengths, bond angles, and torsion angles were obtained using the BL3YP functional and the 6-31G+(d) basis. The results show that theoretical values are consistent with experimental values.