Synthesis, Molecular Structure and Quantum Chemical Studies of N-(2-Fluorophenyl)-1-(5-Nitrothiophen-2-yl)methanimine

Hasan Tanak H. T., Karatas S., Meral S., Alaman Ağar A.

CRYSTALLOGRAPHY REPORTS, cilt.65, sa.7, ss.1212-1216, 2020 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 65 Sayı: 7
  • Basım Tarihi: 2020
  • Doi Numarası: 10.1134/s106377452007024x
  • 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.1212-1216
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

N-(2-Fluorophenyl)-1-(5-nitrothiophen-2-yl)methanimine has been synthesized and characterized by single-crystal X-ray determination. Molecular geometry from X-ray determination of the title compound have been compared using the Hartree-Fock (HF) and density functional theory (B3LYP) method with 6-311++G(d,p) basis set. Calculated results show that density functional theory (DFT) at B3LYP/6-311++G(d,p) level can well reproduce the structure of the title compound. Besides, Mulliken atomic charges, molecular electrostatic potential, and chemical reactivity descriptors (chemical hardess, chemical softness, electronegativity) were also predicted theoretically.