Copper(II) complex with 6-methylpyridine-2-carboxyclic acid: Experimental and computational study on the XRD, FT-IR and UV-Vis spectra, refractive index, band gap and NLO parameters

Alturk S., AVCI D., BAŞOĞLU A., Tamer O., ATALAY Y., DEGE N.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.190, ss.220-230, 2018 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 190
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1016/j.saa.2017.09.041
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.220-230
  • Anahtar Kelimeler: Copper(11) complex with 6-methylpicolinate, X-ray structure elucidation, FT-1R and UV-Vis spectra, NLO parameters, Refractive index, TD/DFT//HSEh1PBE calculations, 3RD-ORDER OPTICAL NONLINEARITY, DENSITY-FUNCTIONAL THEORY, EFFECTIVE CORE POTENTIALS, AB-INITIO, 3-HYDROXYPICOLINIC ACID, COBALT(II) COMPLEXES, MOLECULAR CALCULATIONS, CRYSTAL-STRUCTURE, 6-METHYL-2-PYRIDINECARBOXYLIC ACID, VIBRATIONAL FREQUENCIES
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

Crystal structure of the synthesized copper(II) complex with 6-methylpyridine-2-carboxylic acid, [Cu(6-Mepic)(2)center dot H2O], H2O, was determined by XRD, FT-IR and UV-Vis spectroscopic techniques. Furthermore, the geometry optimization, harmonic vibration frequencies for the Cu(II) complex were carried out by using Density Functional Theory calculations with HSEhl PBE/6-311G(d,p)/LanL2DZ level. Electronic absorption wavelengths were obtained by using TD-DFT/HSEhl PBE/6-311G(d,p)/LanL2DZ level with CPCM model and major contributions were determined via Swizard/Chemissian program. Additionally, the refractive index, linear optical (LO) and non-nonlinear optical (NLO) parameters of the Cu(II) complex were calculated at HSEh1PBE/6-311G(d,p) level. The experimental and computed small energy gap shows the charge transfer in the Cu(II) complex. Finally, the hyperconjugative interactions and intramolecular charge transfer (ICT) were studied by performing of natural bond orbital (NBO) analysis. (C) 2017 Elsevier B.V. All rights reserved.