Synthesis, experimental and theoretical study of the spectroscopic properties in (2E)-3-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Autor:	Alejandro Camacho-Dávila, José C. Espinoza-Hicks, Guadalupe Virginia Nevárez-Moorillón, Luz M. Rodríguez-Valdez
Rok vydání:	2012
Předmět:	Chalcone Chemistry Organic Chemistry Infrared spectroscopy Analytical Chemistry Hybrid functional Inorganic Chemistry chemistry.chemical_compound Molecular geometry Computational chemistry Proton NMR Molecule Physical chemistry Density functional theory Spectroscopy Basis set
Zdroj:	Journal of Molecular Structure. 1020:88-95
ISSN:	0022-2860
DOI:	10.1016/j.molstruc.2012.03.037
Popis:	We reported the synthesis of (2E)-3-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one. The molecular structure and spectroscopic properties of this compound were calculated using the density functional theory (DFT) method with the B3LYP hybrid functional in combination with Pople type 6-311++G(d,p) basis set. The geometry analysis shows that the calculated bond angles and bond distances have a satisfactory relation compared with experimental values. The NMR studies were realized using the GIAO Method, a satisfactory linear correlation was observed for 1 H with r = 0.993 and 13 C with r = 0.988, finding the highest value for 1 H NMR spectrum. The analysis of IR spectra shows a good correlation with the theoretical spectrum. The results show that the DFT-B3LYP/6-311++G(d,p) can describe with a good correlation the spectroscopic properties of the chalcone analyzed.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::275dd5f4239b0c31c3107eb1bcf8b5a0 https://doi.org/10.1016/j.molstruc.2012.03.037 Zobrazit plný text záznamu Full Text from ScienceDirect