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在HF/6-31G(d)水平上寻找(E)-N-(4-氨基正丁基)-3-(3-羟基-4-甲氧基-苯基)丙烯酰胺的顺反构象异构化的过渡态,计算得到了顺反异构化的势垒,揭示其在常温下反式和顺式异构体可迅速转化,但顺式异构体占绝大部分。在B3LYP/6-311 +G(2d,p)水平上用GIAO方法计算两种异构体的~1H和~(13)C NMR的化学位移,通过对理论计算值与实验值的统计分析,显示顺式构象的计算值与实验值较为接近,实验结果证实了理论推断的正确性。
Look for the cis vs. trans configuration of (E) -N- (4-amino-n-butyl) -3- (3- hydroxy- 4-methoxy- phenyl) acrylamide at the HF / 6-31G (d) The transition states of cis-trans isomerization were calculated and the trans and cis isomers were rapidly transformed at room temperature, but the cis-isomers accounted for the vast majority of them. The chemical shifts of ~ 1H and ~ (13) C NMR of the two isomers were calculated by GIAO at B3LYP / 6-311 + G (2d, p) level. By statistical analysis of the theoretical and experimental data, The results show that the calculated value of cis conformation is close to the experimental value, and the experimental results confirm the correctness of the theoretical inference.