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, vol.65, no.7, pp.1212-1216, 2020 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 65 Issue: 7
  • Publication Date: 2020
  • Doi Number: 10.1134/s106377452007024x
  • Journal Name: CRYSTALLOGRAPHY REPORTS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Compendex, INSPEC, zbMATH
  • Page Numbers: pp.1212-1216
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

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.