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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Uçar, I. Soylu, M. S. Vural, H. |
| Description | Author Affiliation: Vural H ( Department of Electrical and Electronics Engineering, Faculty of Technology, Amasya University, 05000 Amasya, Turkey. Electronic address: hatice.vural@amasya.edu.tr.); Uçar I ( Department of Physics, Faculty of Arts and Sciences, Ondokuzmayis University, Kurupelit, 55139 Samsun, Turkey.); Soylu MS ( Department of Physics, Faculty of Arts and Sciences, Giresun University, 28100 Giresun, Turkey.) |
| Abstract | A new chelidamate complex of nickel(II) ion, [Ni(chel)(H2O)2(mpd)]·2H2O [chel: chelidamate or 4-hydroxypyridine-2,6-dicarboxylate, mpd: 4-methylpyrimidine] was synthesized and characterized by single-crystal X-ray diffraction, UV-Vis and FT-IR spectroscopy. Intermolecular O-Hâ ¯O and O-Hâ ¯N hydrogen bonds and π-π stacking interactions appear to be effective in the stabilization of the crystal structure. Theoretical calculations have been carried out by using Hartree-Fock (HF)/6-31G (d) and Density Functional Theory (DFT)/6-31+G (d). Molecular geometry from X-ray experiment of Ni(II) complex in the ground state was compared using unrestricted hybrid density functional B3LYP. HOMO-LUMO energies, absorption wavelengths and excitation energy were computed by time dependent DFT (TD-DFT) method with polarizable continuum model. The observed FT-IR vibrational frequencies are analyzed and compared with theoretically predicted vibrational frequencies. The natural charges on the atoms and second-order interaction energies were derived from natural bond orbital analysis (NBO). |
| ISSN | 13861425 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Volume Number | 152 |
| e-ISSN | 18733557 |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2016-01-05 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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