作者：&作者本人请参看导师姓名：&学位授予单位：&授予学位：硕士学位年度：2010专业：&关键词：&&&&摘要:（摘要内容经过系统自动伪原创处理以避免复制，下载原文正常，内容请直接查看目录。）本文报导了密度泛函实际盘算的气相中亮氨酸单体的稳固构象，优化采取B3LYP办法，6一311++g(2d，p)尺度基组，同时停止了频率校订。对优化的稳固构象在密度泛函和多体微扰两种实际程度上，分离采取6一311++g(2d，p)和cc一pVQZ基组停止了单点能盘算。成果注解：密度泛函实际盘算出的两个能量最低构象Ⅰb1和Ⅱb1与试验测出的两种构象分歧。用QM/MM办法盘算了第一种氢键类型下9种构象的构象能，能量最高的Ⅰa3构象比能量最低的Ⅰb1构象的能量凌驾年夜约20kJ/mol，这类能量差别重要是由空间位阻决议的。对Ⅰb1和Ⅱb1构象，采取B3LYP和MP2办法，多种基组停止从新优化，经由过程对比试验的扭转常数，可以发明Ⅰb1构象用MP2/6一31+g(d)办法优化获得的扭转常数与试验值较接近，而Ⅱb1构象用B3LYP/6一311++g(2df，2p)办法优化获得的扭转常数与试验值更接近。亮氨酸和水份子之间可以经由过程氢键产生互相感化。本文盘算了中性亮氨酸和亮氨酸两性离子与一到两个水构成复合物的稳固构象及互相感化能，并研讨了分歧类型份子间氢键的绝对强弱及它们所对应的特点红外谱图。亮氨酸单体中含有的份子内氢键类型分歧时，加水能量最低的区域是分歧的。当构象中是第Ⅰ种氢键类型时，在羧基区域加水系统的能量最低。岂论第一种氢键类型下的哪一种构象，在此区域内的联合能都很接近，也就是侧链烷基对此时的联合能影响较小。而当水加在非羧基区域时，分歧构象的联合能差距就较年夜，这时候烷基的疏水感化就会浮现出来。第Ⅱ种氢键类型份子内自己有较强的氢键，研讨发明此时能量较低的复合物中水涌现在离份子内氢键较远的处所。气相中一个水份子不克不及使亮氨酸两性离子情势稳固存在，两个水份子可以稳固亮氨酸的两性离子情势，但此时构成的复合物的能量都要高于中性亮氨酸与两个水份子构成复合物的能量。中性亮氨酸与两个水份子感化的最稳固构造是两个水与羧基构成了相似四边形的构造，这时候电子共轭的规模增长，电子可以更自在的活动，此时系统的能量较低。经由过程剖析系统的联合能发明系统中含有的氢键类型中氢键感化最强的是亮氨酸中羟基上氢与氧原子构成的氢键，这类氢键使O一H伸缩振动频率下降最多。Abstract:This paper reports the density functional theoretical calculation of gas phase leucine monomer solid conformation, optimized by B3LYP method, 6 311 g (2D, P) scale basis set and stop the frequency revisal. The stable conformation of the optimized two kinds of G (2D, P) and CC (pVQZ) was separated by 311 kinds of practical degree of density functional and multi body perturbation. The results of the two kinds of B1 and B1 and the two kinds of different kinds of differences in the experimental results of the density functional theory, the lowest conformation of the energy, and the. Using QM/MM method, the first kind of hydrogen bond can be calculated by the 9 kinds of hydrogen bond type, and the energy of the highest B1 A3 is about 20kJ/mol, and the energy difference is determined by the space position. Of I (B1) and II B1 conformation, taken at the B3LYP and MP2 methods, a variety of basis sets to stop from the new optimization, through contrast experiment of torsion constant can be found in the conformation of the B1 I MP2/6 31 g (d) approach to optimize the torsion constant with the experimental value is closer to, and B1 II conformation with B3LYP / a 311 g (2DF, 2P) ways to optimize the torsion constant and the experimental values close to. The interaction between leucine and water can be produced by hydrogen bond. In this paper, we have calculated the stable conformation and interaction energy between the neutral leucine and leucine and the two water. When the type of the hydrogen bond in the leucine monomer is different, the lowest water energy region is different. When the conformation is the first type of hydrogen bond, the energy of the water system in the carboxyl region is the lowest. In the first type of hydrogen bond, which kind of conformation, in this region of the joint can be very close, that is, the side of the alkyl group of the joint can have a little effect on the. And when the water is added in the non - carboxyl group, the difference between the joint energy gap is greater, and this time the hydrophobic effect will emerge. There is a strong hydrogen bond in the type of hydrogen bond in the second kind of hydrogen bond, which can be found in the space where the energy is lower. A water molecule in the gas phase can not make the leucine and the stable state of the situation, the two water molecules can stabilize the situation of the two sexes, but the composition of the complex is higher than that of the neutral leucine and two water molecules to form a complex of energy. Neutral leucine and two water molecules of the most stable structure is the two water and the carboxyl groups constitute a similar structure, the size of the electronic conjugation, the electronic can be more comfortable activities, the energy of the system is lower. By the process of analyzing the hydrogen bond types in the system, hydrogen bond is the most powerful hydrogen bond in the hydrogen bond type of the hydrogen bond, which makes H a O stretching vibration frequency.目录:摘要4-5Abstract5-6引言9-111 基础理论11-20&&&&1.1 密度泛函理论11-13&&&&&&&&1.1.1 密度泛函理论的思想基础11&&&&&&&&1.1.2 能量泛函的表达式11-13&&&&1.2 多体微扰理论13-15&&&&&&&&1.2.1 MP微扰理论14-15&&&&1.3 两种电负性标度15&&&&&&&&1.3.1 Pauling电负性标度15&&&&&&&&1.3.2 Muliken电负性标度15&&&&1.4 旋转光谱与结构15-17&&&&1.5 氢键17-20&&&&&&&&1.5.1 氢键的形成17-18&&&&&&&&1.5.2 氢键的强度18&&&&&&&&1.5.3 分子内氢键18-19&&&&&&&&1.5.4 氢键形成对物质性质的影响19-202 亮氨酸单体构象的理论研究20-27&&&&2.1 亮氨酸单体构象的优化和构象能20-22&&&&&&&&2.1.1 亮氨酸单体构象的优化20-21&&&&&&&&2.1.2 亮氨酸单体的构象能21-22&&&&2.2 单体构象与能量之间的关系22-24&&&&&&&&2.2.1 侧链不同对单体能量的影响23&&&&&&&&2.2.2 与亲水基团邻近的H的位置对单体能量的影响23-24&&&&2.3 单体构象的旋转常数与偶极矩24-26&&&&2.4 亮氨酸单体的相关结论26-273 亮氨酸单体与一个水形成复合物的理论研究27-33&&&&3.1 亮氨酸Ⅰb1构象与一个水形成的复合物27-29&&&&&&&&3.1.1 Ⅰb1构象与水的作用区域与结合能27-28&&&&&&&&3.1.2 影响结合能的因素28-29&&&&&&&&3.1.3 相关结论29&&&&3.2 亮氨酸Ⅱb1构象与一个水形成的复合物29-31&&&&&&&&3.2.1 Ⅱb1构象结合一个水构型和能量30&&&&&&&&3.2.2 两种低能构象结合一个水的相关结论30-31&&&&3.3 1c2构象,异亮氨酸结合一个水的构象及能量31-334 几种不同氨基酸与水的作用33-35&&&&4.1 四种不同氨基酸结合一个水的结合能33-34&&&&4.2 四种不同氨基酸结合一个水的结论34-355 亮氨酸中性及两性离子形式结合两个水分子的稳定结构与结合能35-43&&&&5.1 亮氨酸结合两个水的复合物与光谱分析35-41&&&&5.2 亮氨酸结合两个水的复合物氢键与能量的分析41-42&&&&5.3 亮氨酸两性离子结合两个水复合物的结构与结合能42-43参考文献43-46致谢46原价：￥20.00元折价：￥5.00元分享到：参考文献[1].王用黎.[D].广东海洋大学.2013[2].尹晓芬.[D].山西师范大学.2013[3].张宏娟.[D].南京大学.2013[4].陈茹.[D].湖北大学.2011[5].周月华.[D].四川农业大学.2012[6].玄超.[D].南开大学.2012[7].王旭.[D].天津大学.2012[8].陆沈吉.[D].复旦大学.2012[9].丁楠.[D].天津医科大学.2012[10].孙爱丽.[D].山东大学.2012[11].周月珠.[D].福建医科大学.2012[12].徐伟华.[D].华中农业大学.2012[13].吴曼琳.[D].内蒙古大学.2012[14].张汉骞.[D].西北农林科技大学.2012[15].邓会玲.[D].中国农业科学院.2012谁能给我说说我的本科论文怎么写啊？化学类《用密度泛函理论研究亮氨酸的电子亲和势》_百度知道
谁能给我说说我的本科论文怎么写啊？化学类《用密度泛函理论研究亮氨酸的电子亲和势》
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