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

Bulbul H., Yildirim S., Koysal Y., Unluer D., SOYLU M. S., Butcher R. J.

CRYSTALLOGRAPHY REPORTS, cilt.65, sa.7, ss.1133-1137, 2020 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 65 Sayı: 7
  • Basım Tarihi: 2020
  • Doi Numarası: 10.1134/s1063774520070044
  • Dergi Adı: CRYSTALLOGRAPHY REPORTS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Compendex, INSPEC, zbMATH
  • Sayfa Sayıları: ss.1133-1137
  • Erciyes Üniversitesi Adresli: Evet

Özet

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 P2(1) with Z = 2, while molecular compound II crystallizes in the monoclinic space group P2(1)/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.