含BrΦnsted酸和NaCl的水溶液中葡萄糖和果糖的稳定形态的理论研究  

Theoretical study on the stable forms of glucose and fructose in aqueous solution with Br nsted acid and NaCl

作　　者：杨红梅 黄周 杨华清[1] YANG Hong-mei;HANG Zhou;YANG Hua-qing(College of Chemical Engineering,Sichuan University,Chengdu 610065,China)

机构地区：[1]四川大学化学工程学院,四川成都610065

出　　处：《化学研究与应用》2020年第10期1930-1933,共4页Chemical Research and Application

基　　金：国家自然科学基金项目(21573154)资助。

摘　　要：在M06-2x/6-311++G(d,p)的理论水平下,研究了含NaCl和BrΦnsted酸的水溶液中葡萄糖和果糖的稳定形态。结果表明,在常温常压下,葡萄糖的稳定形式为β-D-吡喃葡萄糖,其中O5位有最大亲核指数,-O3H3的H原子具有最大亲电指数。葡萄糖优先与配合了一个水分子的Na+复合物配位,抗衡阴离子Cl-与Na+复合物配位后的葡萄糖中-O4H4的H原子配位,形成葡萄糖的稳定形态。果糖O4位有最大亲核指数,-O1H1的H原子有最大亲电指数,却不倾向配位离子,以单独β-D-呋喃果糖的稳定形态存在。这一结果为探究NaCl作为反应助剂对反应的影响提供了一定的理论依据。The stable form of glucose and fructose in aqueous solution with Br nsted acid and NaCl has been theoretically investigated at M06-2x/6-311++G(d,p)level.Under 298.15 K and 1 atm,the most stable form of glucose isβ-D-glucopyranose,which has the maximum nucleophilic index at O5 and the maximum electrophilic index at H atom of-O3H3.It preferentially coordinated with a Na+that coordinates with a water molecule.After Na+complex coordinates with glucose,the counterion Cl-coordinates with the H atom of-O4H4 in glucose to form the stable species of glucose.Fructose has the maximum nucleophilic index at O4,and the maximum electrophilic index at H atom of-O1H1.It is not inclined to coordinate ions,the most stable form of fructose isβ-D-fructofuranoses.These results provide a theoretical basis for exploring the effect of NaCl as a reaction assistant on the reaction.

关 键 词：葡萄糖 果糖 水溶液 NACL M06-2X 

分 类 号：O641.1[理学—物理化学]