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Solvent Effect on the Molecular Structure, Chemical Reactivity and Spectroscopy Properties of Z-Ligustilide: A Main Active Component of Multitude Umbelliferae Medicinal Plants | ||
Journal of Applied Chemical Research | ||
مقاله 11، دوره 11، شماره 3، مهر 2017، صفحه 28-45 اصل مقاله (470.88 K) | ||
نویسندگان | ||
Mahmoud Osanloo1؛ Reza Ghiasi* 2 | ||
1Department of Medical Nanotechnology, School of Advanced technologies in Medicine, Tehran University of Medical Sciences, Tehran, IRAN | ||
2Department of Chemistry, East Tehran branch, Islamic Azad university, Qiam Dasht, Tehran, Iran | ||
چکیده | ||
In this investigation, the structural, electronic properties, 13C and 1H NMR parameters and first hyperpolarizability of Z-Ligustilide were explored. As well, the solvent effect on structural parameters, frontier orbital energies, electronic transitions, and 13C and 1H NMR parameters was illustrated based on Polarizable Continuum Model (PCM).These consequences specify that the polarity of solvents participates on the structures and spectroscopic properties of Z-Ligustilide.NBO analysis was used to examining of the hybridation of atoms, atomic charges and their second order stabilization energy within the molecule. | ||
کلیدواژهها | ||
Z-Ligustilide؛ Frontier orbital analysis؛ 1H and 13C NMR calculations؛ NBO analysis | ||
آمار تعداد مشاهده مقاله: 444 تعداد دریافت فایل اصل مقاله: 508 |