Crystal structure and spectral properties of vitamin K3 based nitrobenzo[a]phenoxazines
Autor: | Debamitra Chakravarty, Sunita Salunke-Gawali, Suprabha S. Sahoo, Dattatray Chadar, Dipali N. Lande, Shridhar P. Gejji |
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Rok vydání: | 2017 |
Předmět: |
010405 organic chemistry
Chemistry Stereochemistry Chemical shift Organic Chemistry Stacking Vitamin K3 Crystal structure 010402 general chemistry 01 natural sciences Fluorescence 0104 chemical sciences Analytical Chemistry Inorganic Chemistry Crystallography chemistry.chemical_compound Density functional theory Single crystal Phenoxazine Spectroscopy |
Zdroj: | Journal of Molecular Structure. 1149:84-91 |
ISSN: | 0022-2860 |
DOI: | 10.1016/j.molstruc.2017.07.091 |
Popis: | Benzo[ a ]phenoxazines are the planar polycyclic fluorescent compounds, find a variety of applications in biological sciences and are of growing interest. In the present work we synthesized heterocyclic aromatic fluorescent benzo[ a ]phenoxazines namely, 6-methyl-9-nitro-5H-benzo[ a ]phenoxazin-5-one ( 1 ) and 6-methyl-10-nitro-5H-benzo[ a ]phenoxazin-5-one ( 2 ) which are characterized in terms of the 1 H and 13 C chemical shifts from 2D gHSQCAD NMR experiments. Single crystal X-ray experiments revealed both 1 and 2 possess the C H⋯O interactions. Moreover the π∙∙∙π stacking interactions between planar polycycles have been noticed only in 1 . The structural and vibrational spectral inferences obtained from experiments are corroborated through the ωB97xD based density functional theory. |
Databáze: | OpenAIRE |
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