摘要
在B3LYP/6-311G**水平上对西红花酸分子进行几何优化和频率计算.利用优化得到的最稳定结构,分别计算该分子在气相和不同溶剂下的电子吸收光谱,气态分子热力学性质.结果显示,溶剂使该分子最大吸收波长红移约38nm,红移程度与溶剂极性无关.该分子在标准状态下的气态热力学参数ΔfHmθ、Δf Gmθ分别为-9654.75和-9901.93kJ.mol-1.
Geometrical optimization and frequency calculation of crocetin molecule are carried out at B3LYP/6-311G＊＊ level.Based on the most stable structure,electronic absorption spectrum in gas and different solvent,and thermodynamic properties in gas are calculated.The results indicate that solvent makes the maximum absorption wavelength red-shifted about 38 nm,which is independent of solvent polarity.In standard state,thermodynamic parameters of and are-9654.75 and-9901.93 kJ.mol-1,respectively.
出处
《西南民族大学学报（自然科学版）》
CAS
2012年第1期100-105,共6页
Journal of Southwest Minzu University(Natural Science Edition)
