新一套分子结构描述符的建立及其应用

从化合物结构出发,提出了一套不依赖于分子的实验性质和其它计算性质的分子结构描述符。对环烃化合物以不同原子间距离为基础,辅助有描述共轭效应的π电子个数组成描述符集,用人工神经网络的优势关联分子结构与分子性质的关系,计算了收集到的环烃化合物的魔尔生成焓,采用“留一法”预报结果满意,相关系数r=0.9509。     

一种新的分子描述符应用于计算含氧有机化合物的生成焓

ＱＳＰＲ是一种新兴的分子物理性质计算方法,其中描述符是选择理论和方法尚不成熟。针对一般复杂的有机分子结构,提出了一种新的描述符,以分子中基本结构块为基础,用分子的量子化学计算参数表征这些基本结构块的连接关系。用这种新的描述符为人工神经网络输入,计算了９０个含氧有机化合物的生成焓,计算结果令人满意。     

从插入和替换原子的视角推衍物质的分子结构

以烃分子、碳酸分子、某些无机分子为母体插入或替换氧族、氮族原子或原子团推衍出一系列化合物为视角,阐述了物质分子结构和相互联系,以期对学生认识分子结构和性质以及预测新物质有一定帮助.     

有机羧酸pK_a的定量结构—性质关系

应用物质结构-性质关系(QSPR)方法研究了34种羧酸pKa与分子描述符之间的定量关系,采用DRAGON 5.4软件和Hyer Chem7计算了34种羧酸分子的568种结构类参数和12种量子化学参数。根据偏差权重法筛选出61种结构描述符,采用多元逐步回归分析建立了34种羧酸结构-性质关系,得到最佳方程。方程相关系数R=0.990,标准偏差S=0.170。且有FFα,表明方程回归效果显著;对回归系数的t检验结果均有Sig0.05,表明6个参数对pKa影响显著。"逐一剔除"交叉验证的结果证明模型具有良好的稳定性和较强的预测能力。6个参数物理意义及其对pKa影响的深入分析表明,其中羧基中氢原子净电荷(QH)和羧基中非羟基氧原子净电荷(Q=O)是影响羧酸强度的关键因素。     

量子化学参数对含氮杂环化合物的活（毒）性研究

本文采用化学软件Chem3D ultra 8.0,计算了24种含氮杂环化合物分子的11种结构参数,将这些结构参数作为描述符与其毒性LgBR进行多元回归分析并构建方程.该方程的构建能够准确地预测含氮杂环化合物的活（毒）性.通过回归模型可以看出含氮杂环化合物的毒性与其电子能、最高占据轨道能密切相关.     

烷烃沸点蒸发熵与分子结构之间定量关系的探讨

根据分子结构的特点,用距离矩阵表征分子中基团的特性和连接性,通过探讨烷烃分子结构与其沸点蒸发熵之间的定量关系,发展了一种直接根据分子结构信息计算烷烃沸点蒸发熵的方法.对160种烷烃的计算结果表明,蒸发熵预测值与实验值的一致性令人满意,平均误差0.82%,计算精度优于文献方法.     

酸性介质中含氮化合物缓蚀剂结构效应的量子化学研究

用量子化学半经验计算方法MNDO程序对某些有机含氮化合物对铁的缓蚀效率与分子结构的关系进行了研究,通过上述分子的量子化学指数与其缓蚀效率关系的分析,解释含氮有机化合物的结构对缓蚀效率的影响。     

应用拓扑方法计算有机化合物硅烷的折光指数

根据分子结构的特点 ,用距离矩阵表征分子中基团的连接性 ,用染色因子标识基团性质的差异 ,发展一种直接根据分子结构信息计算有机化合物硅烷折光指数的方法。对种硅烷的计算结果表明 ,折光指数的计算值十分接近实验值 ,平均误差 0 .17%。     

稀有气体化合物分子结构的理论解释

对稀有气体化合物的分子结构分别用“价层电子对互斥理论”、“价键理论”和“分子轨道理论”进行了分析处理。讨论了稀有气体化合物分子的成键本质以及某些性质,指出它们各自的优缺点和如何应用不同的理论去解决教学中不同的疑题。     

烷烃摩尔体积与分子结构之间定量关系的探讨

根据分子结构的特点 ,用拓扑方法探讨烷烃摩尔体积与分子结构间的定量关系 ,通过用距离矩阵和染色矩阵表征分子中基团的特性和连接性 ,发展一种直接根据分子结构计算烷烃摩尔体积的方法 .对 72 5种烷烃 (C1 到C40 )的计算结果表明 ,计算值十分接近实验值 ,平均误差0 2 5 % .     

卡思卡特城堡

It is worthy of noting that, whilst Crookston Castle witnessed the earlier and happier portion of Mary's variegated life,     

不同的吃喝玩乐

一、吃和喝吃苹果 eat an apple, 吃药 take medicine,吃糖 have some sweets,吃饭 have one's meals,吃馆子 dine out,吃惊 be surprised/     

漏洞百出的教育

Many college freshmen arrive woefully unprepared to do college work, and as disadvantaged populations continue to grow, the share of the American work force that has made it through college is expected to plummet. Many experts blame that educational failure not just on high schools but also on colleges. School & College, a special report by The Chronicle, looks at efforts to fix the system. What reforms would better prepare students for college? What should schools and colleges be doing differently? How should state and federal officials help?     

Western and Eastern culture differences in commercial field

The communication of people partially is the communication of cultures. Culture has a direct effect on international commercial activities in all aspects. Different conceptions about time, space, equality, law and the like, lead people to deal with things in different ways. So to know cultures of the counterpart is to facil-itate our enterprises so as to have a smooth and successful communication in commercial activity.     

只要努力,不要后悔

There are numbers of crossroads on our long and unpredictable life journey where we totally have no idea about which direction to choose. No matter what our decision is, we should not turn back, but face the music and go ahead instead. I am this kind of girl who always does try without regretting, one example is how I dealt with my love.     

浅谈移民问题

Migration occurs behind a variety of reasons and has a great effect on the whole world. People may migrate in order to improve their economic situation, or in order to escape civil strife, persecution, and environmental disasters. The impact of migration is complex, bringing both benefits anddisadvantages. This paper briefly talks about the causes of migration, the allocation of benefits, and the ways in which individual countries and the international community deal with this important subject.     

风的曲线

Rosco and I wait for the fishermen to return.I sit at a wooden bench near the store at Mt.Baker Resort and watch the clouds change shape. Rosco has my belt around his neck and an eight foot tow chain hooked to a tree. Dogs must be on a leash. Ducks and rabbits are loose.     

Sister Carrie, an Adherent of Desires

Sister Carrie is one of the most controversial characters in American literature.Thought as a "fallen woman" firstly,she was defined as a "new woman" by some critics later. However, by digging into the motivaton behind the whole process of Carrie's "success", the relationship between Carrie and her creator (the author), the social conditions of then American, it can be found that Carrie has never been free-standing on her thought and she has never found her real-sdf even after becoming a famous actress. In a society dominated by mass consumerism Carrie is only an adherent of her own desires. She also is a representative of all those country girls flooded into cities, a symbol and a sacrifice of the urbanization of America in a time countryside was overcome by cities.     

Improvement of one-cycle controller by use of proportional integral differential controller

1.IntroductionOne-cyclecontrolmethod,whichwasproposedaboutonedecadeago[1],hasbecomeanattractivemethodinspecialfieldssuchaspowerfactorcorrection[2-6],switchingamplifiers[7,8],etc.Themainideaofthiscontrollerisbasedonintegrationofdiodevoltageinone-cycleandforcesittobeexactlyequaltothereferencevalue.Themainadvantageofthiscontrollerisitsrealtimeabilitytorejectthevariationofinputvoltage[1].Despitethisgreatability,ithasnogoodperformancesinrejectingofloaddisturbanceandfollowingreferencecommands.Espec…