苯并二呋喃酮染料分子环间作用能研究

Study on the interaction energy of benzodifuranone dyes molecule rings

建立了苯-苯、苯并二呋喃酮-苯及苯并二呋喃酮环间作用力模型,利用密度泛函理论中的ωB97XD函数、6-311G(d,p)基组进行了几何优化及环间作用能研究。结果表明:苯并二呋喃酮结构有较好的共平面性。随着环间距离增加,苯-苯、苯并二呋喃酮-苯与苯并二呋喃酮环间体系能量皆先降低后升高,环间距离约为0.350nm时体系能量最低。苯并二呋喃酮-苯之间作用能主要为色散力,静电力影响较小,而色散力、静电力对苯并二呋喃酮环间作用能影响都较大。优化后苯并二呋喃酮环间作用能、苯并二呋喃酮-苯和苯-苯的作用能分别为-48.05、-37.81和-17.59kJ/mol。

After the interaction energy of benzene-benzene, benzodifuranone-benzene and benzodifuranone-benzodifuranone rings was modeled,geometry optimization and the interaction energy researching were done with density functional theoryωB97XD,6-311G(d,p)basis set.The results showed that benzodifuranone molecular had better coplanarity.Molecular energy of benzene-benzene,benzodifuranone-benzene and benzodifuranone-benzodifuranone rings decreased first and then increased with the increased of the distance between the rings,the lowest energy happened when the distance was about 0.350 nm.Dispersion force affected the interaction energy of benzodifuranone-benzene rings most, while both of dispersion force and electrostatic force influenced the interaction energy of benzodifuranone-benzodifuranone rings. The optimization interaction energy of benzodifuranone-benzodifuranone, benzodifuranone-benzene and benzenebenzene were-48.05,-37.81and-17.59kJ/mol.