C120O^—和C120O^2—的电子结构的理论研究

用ＩＮＤＯ系列方法对双笼氧化物Ｃ１２０Ｏ的同离子Ｃ１２０Ｏ＾－的电子结构进行了理论研究。结果表明：Ｃ１２０Ｏ＾－和Ｃ１２０Ｏ＾２－中负电荷平均分布在两个碳笼上，而Ｏ的单电子自旋密度几乎为零，离子中两碳笼有较弱的相互作用，Ｃ１２０Ｏ＾２－的基态为三态。     

CX2（X=H,FCl）与甲基异丙基醚C—H键插入反应的理论研究

用从头计算方法在ＭＰ２／６－３１Ｇ（ｄ）水平上研究了ＣＸ２（Ｘ＝Ｈ,ＦＣＩ）与甲工异丙基醚的Ｃ－Ｈ键插入反应。ＣＣＩ２与甲基异丙基醚两个淡同的α－Ｃ的Ｃ＝Ｈ键插入势垒分别为１１７．２ｋＪ／ｍｏｌ（甲基）和２０．６ｋＪ／ｍｏｌ（异丙基）。ＣＦ２与异丙基α－Ｃ的Ｃ－Ｈ键上插入势垒为１２０．０Ｋｊ／ＭＬ,在插 Ｃ－Ｈ键时会引起Ｃ－Ｏ键的断裂。ＣＨ２的插入是不需要势垒。对ＣＸ２与二甲醚、甲乙醚、甲基异丙基     

C2H5C60H的加成产物的结构和光谱性质的最子化学研究

用ＩＮＤＯ系列方法对Ｃ２Ｈ５Ｃ６０Ｈ的１，２－加成和１，４－加成两种产物异构体的结构进行了理论研究，结果表明，１，２－Ｃ２Ｈ５Ｃ６０Ｈ具有Ｃ５对称性，１，４－Ｃ２Ｈ５Ｃ６０Ｈ没有任何对称性，１，２－Ｃ２Ｈ５Ｃ６０Ｈ的总能量比１，４－Ｃ２Ｈ５Ｃ６０Ｈ的低，以此优化构型为基础，计算了两处产物异构体的电子吸收光谱，讨论了其光谱红炱的原因，同时对产物的ＮＭＲ谱进行了探讨。     

C_(120)(NH_2)~+的电子结构和光谱的理论研究

用ＩＮＤＯ系列方法对Ｃ１２０ＮＨ２＋进行了理论研究，结果表明：质子化后的Ｃ１２０ＮＨ２＋较稳定，且离子中两碳笼间仍有弱的相互作用，Ｃ１２０ＮＨ２＋可以失去质子成为中性分子．Ｃ１２０ＮＨ２＋的电子光谱与Ｃ１２０ＮＨ的光谱相似．     

分子C_(60)CH_2(C_(2V))气相热力学性质的理论研究

自从富勒烯被发现并能常量制备以来,人们就开始了对Ｃ６０衍生物的研究．Ｃ６０ＣＨ２是Ｃ６０最简单的衍生物之一,Ｃ６０ＣＨ２有２种异构体,根据所属点群的对称性划分一种是属Ｃ２Ｖ群的Ｃ６０ＣＨ２（Ｃ２Ｖ）,另一种是属ＣＳ群的Ｃ６０ＣＨ２（ＣＳ）．文献［１］...     

漫谈C_(60)碳笼的氟化

１９９７年高考题第３６（２）题及其参考答案为：试估计Ｃ６０跟Ｆ２在一定条件下,能否发生反应生成Ｃ６０Ｆ６０（可能）,并简述其理由：（因Ｃ６０分子含３０个双键,与极活泼的Ｆ２发生加成反应即可生成Ｃ６０Ｆ６０——只要指出“Ｃ６０含３０个双键即给分,但答“因Ｃ６０含有双键”不给分）。最近科学家对Ｃ６０碳笼的氟化已进行了很多研究,关于氟化Ｃ６０碳笼的合成、结构和特性都有系统的报导。Ｋｎｉａｚ等人（Ｋｎｉａｚ,Ｋ．ｅｔａｌ,Ｊ．Ａｍ.Ｃｈｅｍ.Ｓｏｃ.,（１１５）,６０６０（１９９３）将Ｃ６０碳笼悬在高纯度…     

两种C60双氰衍生物的结构,光谱和二阶非线性光学性质？…

用ＩＮＤＯ／２和ＩＮＤＯ／ＳＣＩ方法计算了Ｃ６０（Ｃ＝Ｎ）２和Ｃ６０Ｃ（Ｃ＝Ｎ）２基态电子结构和电子光谱,所得结果与实验值基本一致。在此基础上,用ＺＩＮＤＯ＿ＳＯＳ方法计算了两个分子的二阶非线性光学系数βｊｋ和βμ,并对其结果进行了分析和讨论。结果表明,乙氰基与Ｃ６０相连的两种碳笼衍生物都有大的非线性光学系数,Ｃ６０Ｃ（Ｃ＝Ｎ）２是有希望的非线性光学材料。     

C60CH2结构和电子光谱的理论研究

用ＩＮＤＯ系列方法研究Ｃ６０ＣＨ２的两种结构，ＣＨ２加在两个六元环之间的键上为Ｃ２０构型，ＣＨ２加在一个五元环和一个六元环之间的键上为Ｃ５构型，计算表明，从总能量和ＬＵＭＯ－ＨＯＭＯ能级差看，Ｃ６０ＣＨ２的稳定结构应是Ｃ２０构型，该Ｃ２０异构体有类环丙结构（Ｃ１５－Ｃ３０桥键键长为０．１５５６ｎｍ，键序等于０．８６６３），其电子光谱计算结果与实验值符合较好。     

C60的[3＋2]环加成反应

综述了Ｃ６０的［３＋２］环加成反应的研究进展。包括Ｃ６０与亚胺叶立德、重氮化合物、叠氮化合物、氧化腈、腈亚胺、ｃｉｓ－ＨＯＣＨ２ＣＨ＝ＣＨＣＨ２ＯＣＯ２Ｅｔ、１，８－二碘萘、环丙烯酮缩醛和Ｐｙｒａｚｏｌｉｄｉｎｉｕｍ叶立德发生的［３＋２］环加成反应。     

中间体C60（CH3）^—和产物C60（CH3）2的结构及产物光谱性…

用ＩＮＤＯ系列方法对Ｃ＾２－６０与ＣＨ３反应的中间体Ｃ６０（ＣＨ３）＾－进行理论研究。得到具有Ｃ，对称性的构型，结果表明，ＣＨ３加成到Ｃ１５上，将使与共相邻的双键碳（Ｃ３０）的电荷密度和自旋密度达极大值，故加成反应部位在Ｃ３０处；另外，Ｃ１５的对位Ｃ１２也较其它部位易于反应，且有两个反应场所，因而产物Ｃ６０（ＣＨ３）２可能为六元环上的１，２－加成和１，４－加成两种异构体的混合物，同时对两种加成产物     

Electronic aptamer-based sensors

The selection of aptamers-nucleic acids that specifically bind low-molecular-weight substrates or proteins-by the SELEX (systematic evolution of ligands by exponential enrichment) procedure has attracted recent efforts directed to the development of new specific recognition units. In particular, extensive activities have been directed to the application of aptamers as versatile materials for the design of biosensors. The Minireview summarizes the recent accomplishments in developing electronic aptamer-based sensors (aptasensors), which include electrochemical, field-effect transistor, and microgravimetric quartz crystal microbalance sensors, and describes methods to develop amplified aptasensor devices and label-free aptasensors.     

Smart Electronic Textiles

This Review describes the state‐of‐the‐art of wearable electronics (smart textiles). The unique and promising advantages of smart electronic textiles are highlighted by comparing them with the conventional planar counterparts. The main kinds of smart electronic textiles based on different functionalities, namely the generation, storage, and utilization of electricity, are then discussed with an emphasis on the use of functional materials. The remaining challenges are summarized together with important new directions to provide some useful clues for the future development of smart electronic textiles.     

Electronic structure of some mesoscopic systems: II. Electronic composites

We study the electronic properties of a mesoscopic system composed of an array of straight, infinite rods made of an isotropic medium and embedded in a regular way in an isotropic background. Such a composite system has two-dimensional periodicity in the plane perpendicular to the rods. Using a Fourier series expansion, the corresponding Schrödinger equation is solved within the effective-mass approximation. The electronic band structure is computed for the wave vector in the transverse plane, and is illustrated by dispersion curves along the principal directions of the two-dimensional Brillouin zone as well as by the histograms of the density of states. The main result is the appearance of absolute energy gaps in the two-dimensional band structure.     

Electronic structure of phthalocyanines

Dependence of the energy levels, electron density, position of the absorption bands, singlet-triplet separation, and transition dipole moments of phthalocyanines on the acceptor properties of the central ion, and substitution of the hydrogen atoms by chlorine atoms have been investigated. The nature of the induction effect is considered. Results are compared with the experimental values.     

Electronic structure of francium

This article presents the first calculations of the electronic structure of francium for the bcc, fcc, and hcp structures, using the linearized augmented plane wave (LAPW) method. Both the local density approximation (LDA) and generalized gradient approximation (GGA) were used to calculate the electronic structure and total energy of francium (Fr). The GGA and LDA both found the total energy of the hcp structure to be slightly below that of the fcc and bcc structures, respectively. This is in agreement with similar results for the other alkali metals where the bcc structure is found not to be the ground state in contradiction to experiment. The equilibrium lattice constant, bulk modulus, and superconductivity parameters were calculated. Calculations of the enthalpy of the system suggest a structural transition from hcp to bcc under a pressure of 0.57 GPa. Using the McMillan‐Gaspari‐Gyorffy theories, we found that under further pressures, in the range of 3–14 GPa, Fr could be a superconductor with critical temperature up to 7 K. This is consistent with the other alkali metals and originates from an increase of the d‐like density of states at the Fermi level, which makes the alkali metals behave like transition metals. © 2013 Wiley Periodicals, Inc.     

Electronic structure of coumarins

The electronic structure of coumarin derivatives has been investigated by a combination of UV photoelectron spectra (UPS), semi-empirical MO calculations and comparison with the spectra of related coumarins. The influence of substituents on the S0 and S1 electronic states energies is discussed.