Experimental and DFT studies of ethyl N'-3-(1H-imidazol-1-yl) propylcarbamoyl benzohydrazonate monohydrate

Tanak H., Koysal Y., ÜNVER Y., Yavuz M., Isik S., SANCAK K.

STRUCTURAL CHEMISTRY, cilt.20, sa.3, ss.409-416, 2009 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 20 Sayı: 3
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1007/s11224-009-9425-0
  • Dergi Adı: STRUCTURAL CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.409-416
  • Karadeniz Teknik Üniversitesi Adresli: Evet

Özet

The Imidazole compound, Ethyl N'-3-(1H-imidazol-1-yl) propylcarbamoyl benzohydrazonate monohydrate, has been synthesized and characterized by IR, NMR, electronic spectroscopy, and X-ray single-crystal determination. Molecular geometry from X-ray experiment of the title compound in the ground state has been compared using the density functional method (B3LYP) with 6-31G+(d) basis set. To determine conformational flexibility, molecular energy profile of the title compound was obtained by DFT calculations with respect to two selected degrees of torsional freedom, which were varied from -180A degrees to +180A degrees in steps of 10A degrees. Besides, molecular electrostatic potential (MEP), natural bond orbitals (NBO), frontier molecular orbitals (FMO), and thermodynamic properties were performed at B3LYP/6-31G+(d) level of theory.