以物质的电子、空间等结构性质为基础,运用Gaussian98和Cerius2程序包对偶极距(Dipole)、最高占据轨道能量(EHOMO)、最低空轨道能量(ELUMO)、分子总能量(E)、旋转键(Rotlbonds)、最弱的R-NO2键长(R-NO2 bond length,R为C或N)、氢键供体(...以物质的电子、空间等结构性质为基础,运用Gaussian98和Cerius2程序包对偶极距(Dipole)、最高占据轨道能量(EHOMO)、最低空轨道能量(ELUMO)、分子总能量(E)、旋转键(Rotlbonds)、最弱的R-NO2键长(R-NO2 bond length,R为C或N)、氢键供体(Hbond donor)和中点势(Vmid)8种描述符进行了计算,采用Cerius2程序包中的QSPR方法建立了芳香系炸药密度与8种描述符之间的构效关系式,相关系数R为0.909,30个化合物所构成的训练集和15个化合物所构成的预测集预测密度与实测密度之间的平均误差分别为3.33%和2.94%。展开更多
Pyrene was chemically assembled on a glass plate surface in a monolayer manner via spacers con-taining triethylenetetramine (TETA) subunits. It has been demonstrated that the fluorescence emission of the film is sensi...Pyrene was chemically assembled on a glass plate surface in a monolayer manner via spacers con-taining triethylenetetramine (TETA) subunits. It has been demonstrated that the fluorescence emission of the film is sensitive to the presence of trace amount of nitroaromatic compound (NAC) vapors. As discovered in the present work, the response selectivity of the pyrene-functionalized film depends on the length of the spacer, the vapor pressure of a given NAC, and the quencher size. The film shows faster response to those quenchers which have higher vapor pressure and smaller size. Compared to the film with shorter spacers, the present film with longer flexible spacers shows a slower response to the NACs, but higher selectivity to the quencher size. Additionally, the detection limits to common ex-plosives in vapor phase, 2,4,6-trinitrotoluene (TNT) and 2,4-dinitrotoluene (DNT), are 7.14×10-12 and 5.49×10-11 g·mL-1, respectively. Further examinations indicated that the sensing process is fully re-versible, and the vapors of those common interference such as benzene, toluene, ethanol, and perfume have little effect upon the sensing performances of the film.展开更多
文摘以物质的电子、空间等结构性质为基础,运用Gaussian98和Cerius2程序包对偶极距(Dipole)、最高占据轨道能量(EHOMO)、最低空轨道能量(ELUMO)、分子总能量(E)、旋转键(Rotlbonds)、最弱的R-NO2键长(R-NO2 bond length,R为C或N)、氢键供体(Hbond donor)和中点势(Vmid)8种描述符进行了计算,采用Cerius2程序包中的QSPR方法建立了芳香系炸药密度与8种描述符之间的构效关系式,相关系数R为0.909,30个化合物所构成的训练集和15个化合物所构成的预测集预测密度与实测密度之间的平均误差分别为3.33%和2.94%。
基金the National Natural Science Foundation of China (Grant No. 20674048)the Ministry of Education of China (Grant Nos. 03148 and 306015)+1 种基金"863" Program from Ministry of ScienceTechnology of China (Grant No. 2007AA032349)
文摘Pyrene was chemically assembled on a glass plate surface in a monolayer manner via spacers con-taining triethylenetetramine (TETA) subunits. It has been demonstrated that the fluorescence emission of the film is sensitive to the presence of trace amount of nitroaromatic compound (NAC) vapors. As discovered in the present work, the response selectivity of the pyrene-functionalized film depends on the length of the spacer, the vapor pressure of a given NAC, and the quencher size. The film shows faster response to those quenchers which have higher vapor pressure and smaller size. Compared to the film with shorter spacers, the present film with longer flexible spacers shows a slower response to the NACs, but higher selectivity to the quencher size. Additionally, the detection limits to common ex-plosives in vapor phase, 2,4,6-trinitrotoluene (TNT) and 2,4-dinitrotoluene (DNT), are 7.14×10-12 and 5.49×10-11 g·mL-1, respectively. Further examinations indicated that the sensing process is fully re-versible, and the vapors of those common interference such as benzene, toluene, ethanol, and perfume have little effect upon the sensing performances of the film.
