The Oryzenin’s Effect on Di, Tri and Quadri-Saccharide Degradation. An Investigation by a Mixed Method: ONIOM (DFT/B3LYP/6 - 31 + G(d, p): AM1)  

作　　者：N’guessan Boka Robert Bamba El Hadji Sawaliho Koffi Kouassi Alain N’guessan Boka Robert;Bamba El Hadji Sawaliho;Koffi Kouassi Alain(Laboratoire de Constitution et de Réaction de la Matière, UFR SSMT, Université Félix Houphouët-Boigny, Abidjan, Côte d’Ivoire)

机构地区：[1]Laboratoire de Constitution et de Réaction de la Matière, UFR SSMT, Université Félix Houphouë t-Boigny, Abidjan, Cô te d’Ivoire

出　　处：《Computational Chemistry》2022年第2期97-119,共23页计算化学（英文）

摘　　要：The paddy rice degradation remains a concern for research;the chemical phenomena underlying this process persists unknown. This research aims to identify the mechanism of starch degradation. It determines the nature of the reactions between two, three and four synthons of amylose with oryzenin using theoretical methods. The ONIOM (DFT/B3LYP/6 - 31 + G(d, p): AM1) level of theory is performed on four monomers and eight complexes. Frequencies make it possible to obtain energy and spectroscopic quantities. Calculations after geometry optimization. Following this, a “single point” allows exploiting the “Natural Bond Orbital (NBO)” analysis. The first three parameters suggest that the main interactions between oryzenin and amylose arise through O29-H30…O46 hydrogen bonds (HB). Furthermore, this result posits that the length of the amylose doesn’t influence this reaction. The NBO analysis shows that this component of starch degrades first at the end of the chain to produce monosaccharides;it can also alter in the middle of the chain to give disaccharides.The paddy rice degradation remains a concern for research;the chemical phenomena underlying this process persists unknown. This research aims to identify the mechanism of starch degradation. It determines the nature of the reactions between two, three and four synthons of amylose with oryzenin using theoretical methods. The ONIOM (DFT/B3LYP/6 - 31 + G(d, p): AM1) level of theory is performed on four monomers and eight complexes. Frequencies make it possible to obtain energy and spectroscopic quantities. Calculations after geometry optimization. Following this, a “single point” allows exploiting the “Natural Bond Orbital (NBO)” analysis. The first three parameters suggest that the main interactions between oryzenin and amylose arise through O29-H30…O46 hydrogen bonds (HB). Furthermore, this result posits that the length of the amylose doesn’t influence this reaction. The NBO analysis shows that this component of starch degrades first at the end of the chain to produce monosaccharides;it can also alter in the middle of the chain to give disaccharides.

关 键 词：Paddy Rice Oryzenin AMYLOIDOSIS Hydrogen Bond 

分 类 号：O64[理学—物理化学]