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紫衫醇C_(13)侧链的微观结构及光谱性质 被引量:4
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作者 刘信平 聂光华 王艳 《原子与分子物理学报》 CAS CSCD 北大核心 2014年第2期213-217,共5页
本工作采用密度泛函B3LYP方法,在6-311+G*水平基组上对紫衫醇C13侧链(用M表示)分子离子基态进行了结构优化、频率、自然键原子轨道计算,得到其微观结构及相关性质,系统分析了体系的几何构型、原子的净电荷布局、前沿分子轨道特征,并对... 本工作采用密度泛函B3LYP方法,在6-311+G*水平基组上对紫衫醇C13侧链(用M表示)分子离子基态进行了结构优化、频率、自然键原子轨道计算,得到其微观结构及相关性质,系统分析了体系的几何构型、原子的净电荷布局、前沿分子轨道特征,并对红外光谱特征峰进行了指认归属.结果表明:C13侧链分子离子稳定性顺序为:M-(1 A)>M(2 A)>M+(3 A),极性强弱是M+(3 A)>M-(1 A)>M(2 A),M+(3 A)的空间构型与M(2 A)相比在一些部位变化大,特别是在C1-C2位置,键长拉长很多而键角减小很多.净电荷、分子轨道特征分析一致确定Mn(n=0,1,-1)体系的酰胺、羟基、羧酸等基团是化学反应时的活性部位,能与亲核或亲电试剂反应,均是关键药效团的活性部位,这一结论与紫衫醇实验研究的构效关系结论一致.本研究成果为进一步研究紫衫醇C13侧链的修饰改造,合成更多高效低毒的紫衫醇类拟物提供可参考的理论基础和实验依据. 展开更多
关键词 紫衫醇C13侧链 IR光谱 微观结构性质
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SeF_n(n=0,+1,+2)基态及SeF低激发态的势能函数与微观性质 被引量:1
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作者 刘信平 张驰 《原子与分子物理学报》 CAS CSCD 北大核心 2008年第1期183-188,共6页
为了弄清氟与硒相互拮抗作用的动力学特征,了解SeFn(n=0,+1,+2)分子离子基态和激发态势能函数及微观结构、性质的基本信息是必要的.本文采用6-311++G**基组、B3LYP方法对SeFn(n=0,+1,+2)分子离子基态进行了结构优化和频率计算,用TDB3LYP... 为了弄清氟与硒相互拮抗作用的动力学特征,了解SeFn(n=0,+1,+2)分子离子基态和激发态势能函数及微观结构、性质的基本信息是必要的.本文采用6-311++G**基组、B3LYP方法对SeFn(n=0,+1,+2)分子离子基态进行了结构优化和频率计算,用TDB3LYP/6-311++G**含时方法对激发态B12Π、B22Π进行了计算,得到SeFn(n=0,+1,+2)分子离子基态和SeF分子激发态B12Π、B22Π的平衡几何结构、电子状态、谐振频率、偶极矩、离解能De等性质,并在计算出来的一系列单点势能基础上,用正规方程组拟合Murrell-Sorbie(M-S)势能函数,得到相应态的解析势能函数,光谱参数Be、αe、ωe、和ωeχe,由此计算对应的光谱参数和力学性质.理论计算值与相关文献值吻合较好,说明用B3LYP(TDB3LYP)/6-311++G**方法计算SeFn(n=0,+1,+2)分子离子基态和激发态微观结构性质是可行的. 展开更多
关键词 ScFn(n=0 +1 +2)基态 激发态 势能函数 微观结构性质
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SeBr^n(n=0,+1,+2)基态及SeBr低激发态的势能函数及微观性质
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作者 刘信平 张驰 +1 位作者 李耀华 冉鸣 《华中师范大学学报(自然科学版)》 CAS CSCD 2007年第3期415-419,共5页
采用6-311++G**基组、B3LYP方法对SeBrn(n=0,+1,+2)分子离子基态进行了结构优化和频率计算,用TDB3LYP/6-311++G**含时方法对激发态B12Π、B22Π进行了计算,得到SeBrn(n=0,+1,+2)分子离子基态和SeBr分子激发态B12Π、B22Π的平衡几何结... 采用6-311++G**基组、B3LYP方法对SeBrn(n=0,+1,+2)分子离子基态进行了结构优化和频率计算,用TDB3LYP/6-311++G**含时方法对激发态B12Π、B22Π进行了计算,得到SeBrn(n=0,+1,+2)分子离子基态和SeBr分子激发态B12Π、B22Π的平衡几何结构、电子状态、谐振频率、偶极矩、离解能De等相关性质,并在计算出来的一系列单点势能基础上,用正规方程组拟合Murrell-Sorbie(M-S)势能函数,得到相应态的解析势能函数,光谱参数Be、eα、ωe、和ωeχe,由此计算对应的光谱参数和力学性质.理论计算值与相关文献值吻合较好,说明用B3LYP(TDB3LYP)/6-311++G**方法计算SeBrn(n=0,+1,+2)分子离子基态和激发态微观结构性质是可行的. 展开更多
关键词 SeBr^n(n=0 +1 +2) 势能函数 微观结构性质
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紫杉醇C13侧链的硒代合成及其结构性质
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作者 钱坤 李娇 +3 位作者 倪书萍 张驰 廖红华 刘信平 《原子与分子物理学报》 CAS CSCD 北大核心 2015年第3期366-371,共6页
用Se元素修饰紫杉醇C13侧链合成硒代C13类拟物.以手性薄荷醇为原料,通过Darzen缩合、叠氮化、还原、胺解、水解等,合成含硒酰胺的C13侧链,目标物用IR、元素分析、原子荧光等手段进行结构表征.同时采用密度泛函B3LYP方法,6-31+G*水平基... 用Se元素修饰紫杉醇C13侧链合成硒代C13类拟物.以手性薄荷醇为原料,通过Darzen缩合、叠氮化、还原、胺解、水解等,合成含硒酰胺的C13侧链,目标物用IR、元素分析、原子荧光等手段进行结构表征.同时采用密度泛函B3LYP方法,6-31+G*水平基组对目标物的微观结构及其性质进行气态、溶液模拟计算.分析比较实验、计算的IR光谱吻合较好.并对目标物微观性质进行理论预测,为典型的两性试剂,Se的取代可增加活性部位,增强溶解性.本研究成果为该类化合物的定量构效关系研究和药效团模型的建立以及先导化合物的化学结构修饰改造提供理论依据及实验基础. 展开更多
关键词 紫衫醇C13侧链 硒修饰 合成 微观结构性质
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氨气影响乙烯层流扩散火焰颗粒微观结构的试验研究
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作者 钱伟伟 石秀勇 +1 位作者 李松 帅石金 《汽车安全与节能学报》 CAS CSCD 北大核心 2023年第5期618-627,共10页
为分析双燃料燃烧下氨气燃烧对所产生颗粒微观结构性质的影响,该文以乙烯和氨气/乙烯层流扩散火焰为研究对象,借助同轴扩散火焰设备和高倍透射电镜,通过探针取样的方法对层流扩散火焰中不同火焰高度(15 mm和30 mm)进行颗粒微观结构性质... 为分析双燃料燃烧下氨气燃烧对所产生颗粒微观结构性质的影响,该文以乙烯和氨气/乙烯层流扩散火焰为研究对象,借助同轴扩散火焰设备和高倍透射电镜,通过探针取样的方法对层流扩散火焰中不同火焰高度(15 mm和30 mm)进行颗粒微观结构性质分析。结果表明:较于乙烯火焰,添加氨气后,火焰着火高度从7 mm上升至12 mm,颗粒形貌呈现葡萄状或者链状的团聚体结构;在火焰高度15 mm处,团聚体的分形维数由1.85增加至2.15左右,上升约16.2%,颗粒物堆叠程度增大;团聚体由数十至数百个基本碳粒子组成,平均直径分布在20~25 nm,使用氨气后,基本碳粒子平均直径增大约6%,同时其微晶间距减小,微晶长度增大,曲率减小,颗粒物更加稳定。 展开更多
关键词 双燃料燃烧 乙烯/氨气 层流扩散火焰 颗粒物 微观结构性质
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Microstructure and mechanical properties of strontium-modified ADC1_(2) alloy processed by heat treatment 被引量:5
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作者 HUANG Zhi-xiang YAN Hong WANG Zhi-wei 《Journal of Central South University》 SCIE EI CAS CSCD 2018年第6期1263-1273,共11页
The effects of heat treatment and strontium(Sr) addition on the microstructure and mechanical properties of ADC1_(2) alloys were investigated,and two-stage solution treatment was introduced.The results indicated that ... The effects of heat treatment and strontium(Sr) addition on the microstructure and mechanical properties of ADC1_(2) alloys were investigated,and two-stage solution treatment was introduced.The results indicated that the addition of Sr obviously refined the microstructure of ADC12 alloys.When 0.05 wt%Sr was added into the alloy,the eutectic Si phase was fully modified into fine fibrous structure;a-A1 andβ-A1_(5)FeSi phases were best refined;and the eutectic AlzCu phase was modified into block-like AlzCu phase that continuously distributed at the grain boundary.The ultimate tensile strength(UTS)(270.63 MPa)and elongation(3.19%)were increased by 51.2%and 73.4%respectively compared with unmodified alloys.After the two-stage solution treatment(500℃,6 h+520℃,4 h),for 0.05 wt%Sr modified ADC12 alloys,the Si phases transformed into fine particle structure and Al_(2)Cu phases were fully dissolved.The peak hardness value of the alloys processed by the two-stage solution treatment was increased by 8.3%and 6.8%respectively compared to solution treatment at 500℃and 520℃.After the aging treatment(175℃,7 h),the hardness and UTS were increased by 38.73%and 13.96%respectively when compared with the unmodified alloy. 展开更多
关键词 ADC1_(2)alloy STRONTIUM heat treatment microstructure mechanical properties
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Effect of ultrasonic field on microstructure and mechanical properties of as-cast 7085 aluminum alloy 被引量:7
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作者 ZOU Hao PAN Qing-lin +4 位作者 Sill Yun-jia CHEN ling XIANG Hao LI Rui-shi LI Hang 《Journal of Central South University》 SCIE EI CAS CSCD 2018年第6期1285-1294,共10页
The effect of an ultrasonic field on the microstructure and mechanical properties of 7085 aluminum alloy during solidification was investigated by optical microscopy, Vickers hardness test, tensile test, scanning elec... The effect of an ultrasonic field on the microstructure and mechanical properties of 7085 aluminum alloy during solidification was investigated by optical microscopy, Vickers hardness test, tensile test, scanning electron microscopy (SEM) with energy dispersive X-ray spectrometry, and electron probe micro-analysis (EPMA). The results showed that the grains of aluminum alloy were significantly refined and secondary phases were dispersed and distributed uniformly at the grain boundaries, due to ultrasonic treatment (UST). By EPMA, it was observed that the distribution of the main elements A1, Zn, Mg and Cu was more homogeneous in alloys with UST, than in alloys without UST. The mechanical properties of the aluminum alloy also significantly improved. As demonstrated by the SEM fractography of the fractured faces of several castings, fracture of the unrefined specimens occurred in a brittle manner, whereas the cracks of the refined specimens showed quasi-cleavage fracture. 展开更多
关键词 ultrasonic treatment grain refinement MICROSTRUCTURE secondary phases
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Effect of heat input on microstructure and mechanical properties of butt-welded dissimilar magnesium alloys joint 被引量:2
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作者 YANG Fang-zhou ZHOU Jie XIONG Yi-bo 《Journal of Central South University》 SCIE EI CAS CSCD 2018年第6期1358-1366,共9页
The effects of heat input on the microstructures and mechanical properties of tungsten inert gas (TIG) butt-welded AZ31/MB3 dissimilar Mg alloys joint were investigated by microstructural observations, microhardness... The effects of heat input on the microstructures and mechanical properties of tungsten inert gas (TIG) butt-welded AZ31/MB3 dissimilar Mg alloys joint were investigated by microstructural observations, microhardness testing and tensile testing. The results reveal that with the increase of heat input, the width of welding seam increases obviously and the grains both in the fusion zone and the heat affected zone coarsen during TIG welding process. The tensile strength of butt-welded joint increases with the increase of heat input and the maximum joining strength of 242 MPa is obtained with wedding current of 90 A. However, lots of welding pores occur with the further increase of heat input, which results in the decrease of joining strength. It is experimentally demonstrated that robust joint can be obtained by TIG welding process. 展开更多
关键词 magnesium alloy TIG welding microstructure mechanical property
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Microstructural insight into permeability and water retention property of compacted binary silty clay 被引量:1
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作者 GAO Qian-feng SHI Zhen-ning +1 位作者 LUO Jin-tao LIU Jie 《Journal of Central South University》 SCIE EI CAS CSCD 2020年第7期2068-2081,共14页
The durability of silty clay embankments is partially controlled by the moisture migration, which depends on soil hydraulic properties. This paper presents an experimental study of hydraulic properties of compacted bi... The durability of silty clay embankments is partially controlled by the moisture migration, which depends on soil hydraulic properties. This paper presents an experimental study of hydraulic properties of compacted binary silty clay. Specimens with different mixing ratios and dry densities were prepared. Scanning electron microscopy and mercury intrusion porosimetry were used to characterise the microstructure of silty clay. Thereafter, falling-head permeability tests and water retention tests were conducted to study the permeability and water retention property, respectively. The results demonstrate that clay particles are dispersed and show preferred arrangements after compaction when the clay content is 100%. As the clay content decreases, the arrangement of clay particles is gradually disturbed because of the existence of silt particles, causing the formation of large pores around silt particles. When the dry density increases, the pores around silt particles significantly decrease. Moreover, the permeability of silty clay decreases but the water retention capacity increases with increasing clay content and dry density. This is because the silty clay with larger clay content and dry density has fewer large pores, which greatly restrains the flow of water. Both the permeability and water retention property of silty clay can be predicted from pore size distribution parameters. 展开更多
关键词 silty clay MICROSTRUCTURE PERMEABILITY water retention property scanning electron microscopy
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