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oai:ojs.www.eurjchem.com:article/1847 2019-06-30T04:04:09Z eurjchem:ART driver

Structural and spectroscopic characterization and DFT studies of 2-amino-1,10-phenanthrolin-1-ium chloride Büyükekşi, Sebile Işık Özdemir, Namık Şengül, Abdurrahman Salt Spectroscopy DFT calculation X-ray structure Hydrogen bonding 1 10-Phenanthroline 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. Atlanta Publishing House LLC 2019-06-30 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf text/plain https://www.eurjchem.com/index.php/eurjchem/article/view/1847 10.5155/eurjchem.10.2.95-101.1847 European Journal of Chemistry; Vol. 10 No. 2 (2019): June 2019; 95-101 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/1847/pdf_1847 https://www.eurjchem.com/index.php/eurjchem/article/view/1847/2629 Copyright (c) 2019 Authors