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Structural and spectroscopic characterization and DFT studies of 2-amino-1,10-phenanthrolin-1-ium chloride
Sebile Işık Büyükekşi (1,*)
, Namık Özdemir (2) , Abdurrahman Şengül (3) (1) Department of Chemistry, Faculty of Arts and Sciences, Zonguldak Bülent Ecevit University, Zonguldak, 67100, Turkey
(2) Department of Mathematics and Science Education, Faculty of Education, Ondokuz Mayıs University, Samsun, 55220, Turkey
(3) Department of Chemistry, Faculty of Arts and Sciences, Zonguldak Bülent Ecevit University, Zonguldak, 67100, Turkey
(*) Corresponding Author
Received: 11 Mar 2019 | Revised: 22 Apr 2019 | Accepted: 04 May 2019 | Published: 30 Jun 2019 | Issue Date: June 2019
Abstract
A versatile synthetic building block, 2-amino-1,10-phenanthrolin-1-ium chloride (L∙HCl) was synthesized and characterized by IR, 1H and 13C NMR DEPT analysis, UV/Vis and single-crystal X-ray diffraction technique. The molecular geometry, vibrational wavenumbers and gauge including atomic orbital (GIAO), 1H and 13C NMR chemical shifts values of the title compound in the ground state were obtained by using density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set and compared with the experimental data. Electronic absorption spectrum of the salt was determined using the time-dependent density functional theory (TD-DFT) method at the same level. In the NMR and electronic absorption spectra calculations, the effect of solvent on the theoretical parameters was included using the default model with DMSO as solvent. The obtained theoretical parameters agree well with the experimental findings.
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DOI: 10.5155/eurjchem.10.2.95-101.1847
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Turkish Scientific and Technical Research Council (TÜBİTAK) [Grant number 214Z090].
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