摘要
根据对65种芳胺类染料的研究,建立了染料敏化太阳能电池填充因子(FF)的全息定量构效关系(HQSAR)模型。模型参数fragment distinction、fragment size和holograms length分别选择为“A,B,C,H,DA”、“4~7”和“307”时可建立最佳HQSAR模型。采用外部测试集验证和留一交叉验证两种方法对所建立模型进行了验证,外部测试集验证中的RMSRE和RMSEP分别为6.09和0.04,留一交叉验证中的RMSRE和RMSECV分别为2.73和0.02。两种验证结果表明建立的HQSAR模型预测能力良好。此外,通过所得HQSAR模型的分子贡献图可知,芳胺环上长烷基链和咔唑基团的存在会使FF值有降低的趋势。
A hologram quantitative structure-activity relationship(HQSAR)model of dye-sensitized solar cell filling factor(FF)was established based on the study of 65 aromatic amine dyes.The optimum HQSAR models could be established by selecting the parameters of fragment distinction,fragment size and holograms length as“A,B,C,H,DA”,“4~7”and“307”,respectively.The model was verified by external test set validatation and leave-one-out cross-validation(LOO-CV).The RMSRE and RMSEP of external test set verification were 6.09 and 0.04 respectively,the RMSRE and RMSECV of LOO-CV were 2.73 and 0.02 respectively.The results of the two validation showed that the established HQSAR model had good prediction ability.In addition,according to the molecular contribution maps of the HQSAR model,the existence of long alkyl chains and carbazole groups in the aromatic amine ring would decrease the FF value.
作者
翟倩
马羚
闫春华
屈乐
陈刚
焦龙
ZHAI Qian;MA Ling;YAN Chun-hua;QU Le;CHEN Gang;JIAO Long(College of Chemistry and Chemical Engineering,Xi an Shiyou University,Xian 710065,China;Cooperative Innovation Center of Unconventional Oil and Gas Exploration and Development in Shaanxi Province,Xian 710065,China)
出处
《化学研究与应用》
CAS
CSCD
北大核心
2022年第6期1394-1403,共10页
Chemical Research and Application
基金
国家自然科学基金项目(21775118)资助
陕西高校青年创新团队建设项目(2019.21)资助
陕西高校青年杰出人才支持计划项目资助
西安石油大学青年科研创新团队建设计划项目(2019QNKYCXTD17)资助
西安石油大学研究生创新与实践能力培养项目(YCS20211026)资助
全国大学生创新创业培训计划项目(S202010705040)资助。
关键词
全息定量构效关系
染料敏化太阳能电池
填充因子
芳胺类染料
hologram quantitative structure-activity relationship
dye-sensitized solar cell
filling factor
aromatic amine dyes
