【摘 要】
：
Solvent effects on 2,4-dinitrotoluene(2,4-DNT) molecule in different solvents(toluene,ethanol,and water) were studied via DFT PCM method at B3LYP/6-311+G(d,p) l
【出 处】
：
Chemical Research in Chinese Universities
论文部分内容阅读
Solvent effects on 2,4-dinitrotoluene(2,4-DNT) molecule in different solvents(toluene,ethanol,and water) were studied via DFT PCM method at B3LYP/6-311+G(d,p) level. The influences of these solvents on the molecular structure,vibrational spectra,charge distribution,and dipole moment were studied as well. The results show that PCM computations are successful in describing the vibrational spectra of 2,4-DNT molecules in these solutions and the solvent effects on the low frequency vibrational spectra are weak.
Solvent effects on 2,4-dinitrotoluene (2,4-DNT) molecule in different solvents (toluene, ethanol, and water) were studied via DFT PCM method at B3LYP / 6-311 + G (d, p) of these solvents on the molecular structure, vibrational spectra, charge distribution, and dipole moment were studied as well. The results show that PCM computations are successful in describing the vibrational spectra of 2,4-DNT molecules in these solutions and the solvent effects on the low frequency vibrational spectra are weak.
其他文献
对注S-SI GaAs单晶作光致发光测试,确定了两个缺陷能级.1.239eV峰可能是镓空位(V_(Ga))与S的络合物;1.408eV峰是由注S引起SI-GaAs衬底中残留杂质Si发生迁移,增加了Si受主(Si_
DRS技术公司的电子系统集团生产的 AN/UYQ— 70计算机工作站正在美国海军的水面、水下舰艇和飞机上安装，包括 E— 2C“鹰眼”飞机、最新“弗吉尼亚”级攻击核潜艇和“洛杉矶”
森林大火，主要是自燃的森林大火并非总是坏处，对环境也有意想不到的好处。比如，森林大火可以烧死森林中的害虫，有助于树木的生长；森林大火也会将生命力不够顽强的树木烧死，许多树木被烧死了，生存下来的树木获得了更多的空间和养分，便可以长得更高更粗壮，枝叶也会更繁茂，成为参天古木；森林大火后，成千上万粒种子掉进肥沃的灰烬中，不久之后，成片的小树苗会破土而出，成为质量更好的新生林。 不过，森林大火的另一种好
本文介绍了变型小数分频的原理及工作过程与应用,将它应用于频率合成器,将大大提高频率合成器的性价比。近年来,随着集成电路的迅速发展,采用锁相环的频率合成器具有良好的
用高频电容——电压法(H—C—V)研完了 GD—a—si∶H 的隙态密度,得到了平带到耗尽范围内的隙态密度分布,研究了 a—Si∶H 的电子亲和势 qx_a=3.35ev 及 a—Si∶H/n—C—Si
PURPOSE. To determine the distribution of perceived visual ability for functio nal vision performance among persons with low vision in the Indian state of Andh
在如今这样一个新传播环境中,广告创意还重要吗? 这是藏在很多广告人心中的问题。从我们对于诸多广告创意专家与广告主代表的调查中,不难找到一个异口同声的答案:创意依然重
在全息光学元件已用于平显系统若干年后,还存在一些与许多这样的系统有关的持久的问题,即闪烁、虚假图象和重影,这些都是驾驶员通过全息元件或组合玻璃看亮光源时看到的结果.
利用室内剪切试验装置,开展不同正应力、自然与饱水条件下岩体异性结构面的剪切试验,分析异性结构面的剪切变形和强度特性,利用JRC-JCS抗剪强度力学模型将试验结果与计算结果