二溴腈基乙酰胺的分子结构和内转动势垒

Molecular Structure and Internal Rotation Barrier of Dibromocyanoacetamide

二溴腈基乙酰胺具有很强的抗生、杀菌作用,其分子结构和晶体结构尚未见报道.本文合成并测定了该化合物的晶体结构,利用CNDO/2和INDO法计算了该化合物及2-腈基乙酰胺的内转动势垒.

The crystals of 2, 2-dibromo-2-cyanoacetamide are monoclinic, space guoup P21/n, a=0. 6223 nm, 6=1. 1309 nm, c=0. 9744 nm, β=96. 84°, Z=4; R = 0. 072 for 1834 reflections. The rotation barriers around O = C-C single bond of 2-cyanoacetamide and dibro-mocyanoacetamide are calculated by CNEXD/2 and INDO methods.