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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Szafran, Miroslaw Komasa, Anna Ostrowska, Kinga Dega-Szafran, Zofia Katrusiak, Andrzej |
| Description | Author Affiliation: Szafran M ( Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60780 Poznan, Poland. Electronic address: szafran@amu.edu.pl.); Komasa A ( Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60780 Poznan, Poland.); Ostrowska K ( Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60780 Poznan, Poland.); Katrusiak A ( Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60780 Poznan, Poland.); Dega-Szafran Z ( Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60780 Poznan, Poland.) |
| Abstract | The 1:2 complex (1) of dimethylphenyl betaine (DMPB) with two molecules of 2,6-dichloro-4-nitro-phenol (DCNP) was prepared and characterized by X-ray diffraction, B3LYP/6-311++G(d,p) and B3LYP-D3/6-311++G(d,p)calculations, FTIR and NMR spectroscopies. The crystal is monoclinic, space group P21/c with Z=4. The protons at the oxygen atoms of phenols are bonded to each oxygen atoms of the DMPB carboxylate group by two nonequivalent H-bonds with the OHâ ¯O distances of 2.473(5) and 2.688(4)Å. Both H-bonds in the optimized structures 2 (in vacuum), 3 (in DMSO solution) and dispersion-correlated functional (D3) 4 (in vacuum) are comparable and are slightly shorter than O(6)H(O6)â ¯O(2) in the crystal. The FTIR spectrum of 1 shows a broad absorption in the 3400-2000cm(-1) region corresponding to a longer hydrogen bond and a broad absorption in the 1800-500cm(-1) region caused by the shorter H-bond. The relations between the experimental (13)C and (1)H chemical shifts (δexp) of the investigated compound 1 in DMSO solution and GIAO/B3LYP/6-311++G(d,p) magnetic isotropic shielding constants (σcalc) obtained by using the screening solvation model (COSMO) for 3 are linear and reproduce well the experimental chemical shifts described by the equation: δexp=a+b σcalc. |
| ISSN | 13861425 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Volume Number | 136 Pt C |
| e-ISSN | 18733557 |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2015-02-05 |
| 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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