Hirshfeld surface, crystal structure and spectroscopic characterization of (E)-4-(diethylamino)-2-((4-phenoxyphenylimino)methyl)phenol with DFT studies

Kanmazalp S. D., Macit M., DEGE N.

JOURNAL OF MOLECULAR STRUCTURE, vol.1179, pp.181-191, 2019 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1179
  • Publication Date: 2019
  • Doi Number: 10.1016/j.molstruc.2018.11.001
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.181-191
  • Keywords: Schiff base, Hirshfeld surface, X-ray, FT-IR, UV-Vis, NBO, AB-INITIO COMPUTATIONS, FT-RAMAN SPECTRA, MOLECULAR-STRUCTURE, SCHIFF-BASES, VIBRATIONAL FREQUENCIES, INFRARED-SPECTRA, HOMO-LUMO, NBO, IR, NLO
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

The '(E)-4-(diethylamino)-2-((4-phenoxyphenylimino)methyl)phenol (DPMP)' compound, C23H24N2O2 is synthesized and verified by single crystal X-ray diffraction. Additionally, the molecule is designated by UV-Vis and FT-IR spectroscopies and computed in ground state by Density Functional Theory (DFT/B3LYP) using 6-311 + G (d, p) basis set. The optimized geometric parameters and vibrational frequencies indicate good consistency with the experimental data. Hirshfeld surface analyses (d(norm) surfaces and two-dimensional fingerprint plots) for DPMP are presented and discussed. Natural Bond Orbital (NBO) analysis is conducted to explore the interactions and charge transfers among different orbitals and lone pairs taking place within the titled compound. Molecular Electrostatic Potential (MEP) and the electronic features such as HOMO and LUMO energy gap illustrate the chemical activity of the DPMP. (C) 2018 Elsevier B.V. All rights reserved.