An experimental and theoretical study on the novel (Z)-1-((naphthalen-2-ylamino)methylene)naphthalen-2(1H)-one crystal

Tamer O., DEGE N., Demirtas G., AVCI D., ATALAY Y., Macit M., ...Daha Fazla

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.117, ss.13-23, 2014 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 117
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1016/j.saa.2013.07.098
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.13-23
  • Anahtar Kelimeler: (Z)-1-((naphthalen-2-ylamino)methylene)naphthalen-2(1H)-one, IR spectra, DFT calculations, NLO and NBO analysis, Conformational analysis, POLYCYCLIC AROMATIC-HYDROCARBONS, DENSITY-FUNCTIONAL CALCULATIONS, NONLINEAR-OPTICAL PROPERTIES, VIBRATIONAL-SPECTRA, MOLECULAR-STRUCTURE, PARTICULATE MATTER, NBO ANALYSIS, BASIS-SETS, DERIVATIVES, NAPHTHALENE
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

A novel compound has been synthesized, and its structure has been characterized by IR, UV-vis, NMR and X-ray single-crystal determination techniques. The title compound crystallizes in the orthorhombic space group P2(1)2(1)2(1) with a = 6.2120(4) angstrom, 10.8242(7) angstrom, c = 22.3857(15) angstrom and Z = 4. The crystal structure has intramolecular N-H center dot center dot center dot O hydrogen bond and C-H center dot center dot center dot Cg interaction. These hydrogen bonds and interactions are effective in crystal packing. The optimum molecular geometry, conformational analysis, normal mode wavenumbers, infrared and Raman intensities, corresponding vibrational assignments, chemical shift assignments, and thermo-dynamical parameters have been investigated with the help of Density Functional Theory (DFT). Detailed vibrational assignments have been made on the basis of potential energy distribution (PED). In order to understand the electronic transitions of the compound, time dependent DFT (TD-DFT) calculations were performed in gas phase. Also, the dipole moment, linear polarizabilities, anisotropy and first hyperpolarizabilities values have been computed. (C) 2013 Elsevier B.V. All rights reserved.