The synthesis and characterization of 1-(Allyl)-3-(2-methylbenzyl) benzimidazolium chloride: FT-IR, NMR, and DFT computational investigation

SERDAROĞLU G., ŞAHİN N.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1178, ss.212-221, 2019 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1178
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1016/j.molstruc.2018.10.028
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.212-221
  • Anahtar Kelimeler: Benzimidazolium, N-Heterocyclic carbene, FT-IR, NMR, DFT calculations, HOMO-LUMO, SPECTROSCOPIC CHARACTERIZATION, MOLECULAR DOCKING, KINETIC STABILITY, X-RAY, COMPLEXES, CARBENE, NBO, NLO, UV
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

A new N-heterocyclic carbene (NHC) salt was synthesized by the reaction of 1-allyl benzimidazole with 2-methyl benzyl chloride. The structure of N-heterocyclic carbene salt was determined by elemental analysis, FT-IR, H-1 NMR and C-13 NMR spectroscopy and supported by the computational spectral analyses. For this purpose, the stable conformational structures obtained by Potential Energy Surface (PES) scan at B3LYP/6-31G (d,p) level of the theory have been used to elucidate the spectroscopic studies of the NHC salt as well as to search the electronic properties being important to predict the chemical reactivity behavior and nonlinearity properties of the NHC salt. FMO amplitudes and MEP diagrams have been used to show the chemically active sites of each stable conformer. (C) 2018 Elsevier B.V. All rights reserved.