本文对53种N_nH_n(n=3～7)氮氢化合物进行了理论计算,应用自然键轨道理论(Nature Bond Orbital,NBO)和分子中的原子理论(Atoms In Molecules,AIM)分析了化合物的成键特征、相对稳定性.氮原子孤对电子与氮氮键以及氮氮键相互之间的超共...本文对53种N_nH_n(n=3～7)氮氢化合物进行了理论计算,应用自然键轨道理论(Nature Bond Orbital,NBO)和分子中的原子理论(Atoms In Molecules,AIM)分析了化合物的成键特征、相对稳定性.氮原子孤对电子与氮氮键以及氮氮键相互之间的超共轭作用是影响氮氮键长的重要因素.采用原子基团法,比较了化合物的原子基团能量和原子基团生成热.通过预测53种化合物的稳定性,找出了氮氢化合物的稳定性与结构之间的一些规律,为预测氮氢化合物的稳定性提供了新的方法和新的数据.展开更多
The charge transfer rates of perylene and its four derivatives were studied at the level of B3LYP/6-31G＊＊ by density functional theory. The results showed that the perylene and its four derivatives belonged to the s...The charge transfer rates of perylene and its four derivatives were studied at the level of B3LYP/6-31G＊＊ by density functional theory. The results showed that the perylene and its four derivatives belonged to the semiconductor molecules, which released energy when electron was injected. Therefore, they were suitable to be used as the electron injection material. The introduction of OH group can improve the electron transfer rate significantly. The formations of intramolecular hydrogen bonds were unfavorable to the hole transfer, but conducive to the electron transfer. The perylene derivatives, 2,5-3,4,5-（trifluorophenyl）ethynyl-8,11-3,4,5-trihydroxyphenyl ethynyl, designed in this article had the hole transfer rate of 1.57 cm2/V·s·1. Therefore, this kind of material will be potential hole transfer material with high transfer efficiency.展开更多
文摘本文对53种N_nH_n(n=3～7)氮氢化合物进行了理论计算,应用自然键轨道理论(Nature Bond Orbital,NBO)和分子中的原子理论(Atoms In Molecules,AIM)分析了化合物的成键特征、相对稳定性.氮原子孤对电子与氮氮键以及氮氮键相互之间的超共轭作用是影响氮氮键长的重要因素.采用原子基团法,比较了化合物的原子基团能量和原子基团生成热.通过预测53种化合物的稳定性,找出了氮氢化合物的稳定性与结构之间的一些规律,为预测氮氢化合物的稳定性提供了新的方法和新的数据.
基金Supported by the National Natural Science Foundation of China(No.51273133)the Opening Project of National Key Laboratory of Theoretical Chemical Computation(No.K1202)the Department of Education in Sichuan Province(No.11ZB086)
文摘The charge transfer rates of perylene and its four derivatives were studied at the level of B3LYP/6-31G＊＊ by density functional theory. The results showed that the perylene and its four derivatives belonged to the semiconductor molecules, which released energy when electron was injected. Therefore, they were suitable to be used as the electron injection material. The introduction of OH group can improve the electron transfer rate significantly. The formations of intramolecular hydrogen bonds were unfavorable to the hole transfer, but conducive to the electron transfer. The perylene derivatives, 2,5-3,4,5-（trifluorophenyl）ethynyl-8,11-3,4,5-trihydroxyphenyl ethynyl, designed in this article had the hole transfer rate of 1.57 cm2/V·s·1. Therefore, this kind of material will be potential hole transfer material with high transfer efficiency.
