A spectroscopic study on new phthalonitrile derivative and its computational background: 4-[(4,5-Diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzene-phthalonitrile

Akcay H. T., Coruh U., Bayrak R., MENTESE E., Vazquez Lopez E. M.

JOURNAL OF MOLECULAR STRUCTURE, vol.1127, pp.539-548, 2017 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1127
  • Publication Date: 2017
  • Doi Number: 10.1016/j.molstruc.2016.08.016
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.539-548
  • Keywords: Phthalonitrile, DFT, NMR, NBO, AB-INITIO HF, METAL-FREE, MOLECULAR-STRUCTURE, CRYSTAL-STRUCTURE, SPECTROELECTROCHEMICAL PROPERTIES, PHOTOCHEMICAL PROPERTIES, DFT CALCULATIONS, HOMO-LUMO, FT-IR, METALLOPHTHALOCYANINES
  • Recep Tayyip Erdoğan University Affiliated: Yes

Abstract

Heterocyclic phthalonitrile derivatives are important precursors in synthesis of new photoactive phthalocyanine compounds. In this study, novel phthalonitrile compound bearing triazole moiety was synthesized and characterized by using spectroscopic techniques such as FT-IR and NMR. The molecular structures of the title compound was analyzed crystallographically and compared with the structural parameters obtained computationally. The orbital energies, electronic absorptions, atomic charge parameters, vibrational frequencies, ground state transitions, H-1 and C-13 NMR chemical shifts and NBO analysis were computed by using DFT (Density Functional Theory) calculation and compared with the experimental results. (C) 2016 Elsevier B.V. All rights reserved.