A new barbiturate-based centrosymmetric compound: Joint experimental/DM investigation of the structural, spectroscopic and surface properties

Sen F., Capan İ., Dincer M., Cukurovali A.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1155, ss.278-287, 2018 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1155
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1016/j.molstruc.2017.10.081
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.278-287
  • Anahtar Kelimeler: Barbiturate, Cyclobutane, X-Ray diffraction, IR and NMR, DFT, Hirshfeld surface, X-RAY-STRUCTURE, ANTIBACTERIAL, ACID
  • Gazi Üniversitesi Adresli: Evet

Özet

A combined experimental and OFT studies on molecular structure along with spectral investigation on the title compound which is a barbiturate derivative with the formula [C34H40N2O5], 5,5-diethy1-1,3-Bis(2-(3-methy1-3-phenylcyclobuty1)-2-oxoethyppyrimidine-2,4,6(1H,3H,5H)-trione, has been reported. The crystal and molecular structures of compound were uncovered by single -crystal X-ray diffraction (SCXRD) technique. The starting geometry was obtained from the X-ray structure determination was optimized using density functional theory (DFT/B3LYP) method with the 6-31G(d) and 6-31 G(d, p) basis sets in ground state. From the optimized geometry of the molecule, geometric parameters (bond lengths and bond angles), vibrational assignments and chemical shifts of the title compound have been calculated theoretically and compared with the experimental data(SCXRD, FT-IR and NMR). Molecular Electrostatic Potential (MEP) map and Hirshfeld surfaces of the compound are obtained by using the optimized structures and Crystal Explorer software, respectively. (C) 2017 Elsevier B.V. All rights reserved.