Supplementary Material

See the supplementary material for (1) geometric parameters of 4,5-dicyanoimidazole derivatives in gas phase and in protic and aprotic solvents; (2) partial charges of group of atoms; (3) first hyperpolarizability in dichloromethane for two standard wavelengths 1064 and 1907nm; (4) radial distribution functions between nitrogens of the molecules and the formamide nitrogen, between nitrogens of molecules and the oxygen of methanol and between nitrogens of molecules and the oxygen of water.

请参阅补充材料以获取以下内容：(1) 气相以及质子性、非质子性溶剂中4,5-二氰基咪唑（4,5-dicyanoimidazole）衍生物的几何参数；(2) 原子基团的部分电荷；(3) 两种标准波长（1064 nm与1907 nm）下二氯甲烷中的第一超极化率；(4) 分子氮原子与甲酰胺氮原子之间、分子氮原子与甲醇氧原子之间，以及分子氮原子与水分子氧原子之间的径向分布函数。