Trimerization of Vitamin K3: Molecular structure and density functional theoretic investigations
| Autor: | Dipali N. Lande, Milind D. Nikalje, Debamita Chakravarty, Sunita Salunke-Gawali, Shridhar P. Gejji, Dattatray Chadar |
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| Rok vydání: | 2019 |
| Předmět: |
chemistry.chemical_classification
Sodium ethoxide 010405 organic chemistry Dimer Organic Chemistry Atoms in molecules Stacking Electronic structure 010402 general chemistry 01 natural sciences 0104 chemical sciences Analytical Chemistry Inorganic Chemistry Crystallography chemistry.chemical_compound chemistry Molecule Non-covalent interactions Reactivity (chemistry) Spectroscopy |
| Zdroj: | Journal of Molecular Structure. 1188:196-204 |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/j.molstruc.2019.03.082 |
| Popis: | We demonstrate the unusual reactivity of Vitamin K3 with sodium ethoxide accompanying its trimerization which gave 6-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl) pentaphene-5,8,13,14-tetraone (1) as the product made up of substituted naphthoquinone and anthraquinone core. X-ray structure of the product revealed C H⋯O interaction; π-π stacking and C⋯O close contacts in its crystal. Electronic structure of 1 obtained from the M06-2X/6-311++G (d, p) theory is in consonance with the experiment. Besides the π-π stacking in its dimer are probed through the noncovalent interactions reduced density gradient analysis within the quantum theory of atoms in molecules. |
| Databáze: | OpenAIRE |
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