Experimental and theoretical studies of the molecular structure of 7-Methyl-3-[(3-methyl-3-mesityl-cyclobutyl]-5-phenyl-5H-thiazolo [3,2-alpha]pyrimidine-6-carboxylic acid ethyl ester

ACAR B., YILMAZ İ., ÇALIŞKAN N., ÇUKUROVALI A.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1139, ss.130-136, 2017 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1139
  • Basım Tarihi: 2017
  • Doi Numarası: 10.1016/j.molstruc.2017.03.034
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.130-136
  • Gazi Üniversitesi Adresli: Evet

Özet

In this work, the title molecule, 7-Methyl-3-[(3-methyl-3-mesityl-cyclobuty1]-5-phenyl-5H-thiazolo[3,2 alpha]pyrimidine-6-carboxylic acid ethyl ester (C30H34N2O2S1), was synthesized and characterized by FT-IR spectroscopy and single crystal X-ray diffraction. The compound crystallizes in the triclinic space group P2(1)/c. with Z = 4, a = 14.1988(6), b = 19.0893(5), c = 10.1325(4) angstrom, V = 2674.56(17) A(3). The optimized structure parameters of the studied molecule was determined theoretically using HF/6-31G(d) and B3LYP/6-31G(d) methods for ground state, and compared with previously reported experimental findings. The calculated harmonic vibrational frequencies are scaled and they are compared with experimental frequencies obtained by FT-IR spectra. The electronic properties, such as HOMO and LUMO energies, and molecular electrostatic potential (MEP) are also performed. (C) 2017 Elsevier B.V. All rights reserved.