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101.
Shigeru Arimoto 《Journal of mathematical chemistry》2007,41(3):231-269
The present article is the first part of a series devoted to extending the Repeat Space Theory (RST) to apply to carbon nanotubes
and related molecular networks. Four key problems are formulated whose affirmative solutions imply the formation of the initial
investigative bridge between the research field of nanotubes and that of the additivity and other network problems studied
and solved by using the RST. All of these four problems are solved affirmatively by using tools from the RST. The Piecewise
Monotone Lemmas (PMLs) are cornerstones of the proof of the Fukui conjecture concerning the additivity problems of hydrocarbons.
The solution of the fourth problem gives a generalized analytical formula of the pi-electron energy band curves of nanotube
(a, b), with two new complex parameters c and d. These two parameters bring forth a broad class of analytic curves to which the PMLs and associated theoretical devices apply.
Based on the above affirmative solutions of the problems, a central theorem in the RST, called the asymptotic linearity theorem
(ALT) has been applied to nanotubes and monocyclic polyenes. Analytical formulae derived in this application of the ALT illuminate
in a new global context (i) the conductivity of nanotubes and (ii) the aromaticity of monocyclic polyenes; moreover an analytical
formula obtained by using the ALT provides a fresh insight into Hückel’s (4n+2) rule. The present article forms a foundation of the forthcoming articles in this series.
The present series of articles is closely associated with the series of articles entitled ‘Proof of the Fukui conjecture via
resolution of singularities and related methods’ published in the JOMC. 相似文献
102.
Charge calculations in molecular mechanics. Part 8 Partial atomic charges from classical calculations 总被引:1,自引:0,他引:1
Raymond J. Abraham Guy H. Grant Ian S. Haworth Paul E. Smith 《Journal of computer-aided molecular design》1991,5(1):21-39
Summary The CHARGE2 programme, which involves the classical calculation of both the inductive and resonance contributions to the partial atomic charges in molecules is described, and the charges and electrostatic potentials obtained presented for some illustrative examples.In substituted methanes (CH3X, CF3X, CCl3X) the effects of varying the electronegativity of the substituents and the - and -substituent contributions are clearly illustrated for a variety of substituent groups X.The problems involved in the inclusion of silicon into this scheme are detailed, together with the methods of overcoming them. The partial atomic charges ( and contributions) and electrostatic potentials for some silicon oxygen compounds are presented and discussed.The partial atomic charges from CHARGE2 for all the natural amino acids as their N-acetyl, N-methyl-amides are given and compared with those obtained from the AMBER and ECEPP/2 force fields. Considerable differences in these figures are observed, with the AMBER charges consistently much larger than those from the other two methods.The CHARGE2 partial atomic charges and electrostatic potentials for the four common nucleic acids, adenine, cytosine, guanine and thymine, are given and compared with those derived from other calculations. Again there is general similarity but also there are considerable differences, with those from the AMBER force field somewhat larger than the other methods.For previous parts in this series, see Refs. 1-7. 相似文献
103.
Webster Hughes 《Journal of statistical physics》1985,41(5-6):975-1013
In this paper I combine techniques recently developed by Charles Fefferman with the well-known methods of Joel Lebowitz and Elliott Lieb to resolve some technical problems left unsettled by Lebowitz and Lieb's fundamental 1972 paper The constitution of matter: Existence of thermodynamics for systems composed of electrons and nuclei. 相似文献
104.
合成了一系列以不同长度柔韧链相连的p/p型单核锌双卟啉配合物。选用Tripos力场,利用分子动力学模拟退火和分子力学构象搜索相结合的方法对该系列双卟啉进行了能量优化和构象分析。理论计算结果表明:该类双卟啉稳定存在的最低能量构象为叠合式,最高能量构象为伸展式,并存在一系列的中间能量构象;双卟啉分子内π-π作用和能量转移与双卟啉存在的两种主要构象密切相关;分析了分子内π-π作用的本质。运用不同光谱测试手段验证了理论计算结果: 利用可见和相应二阶导数吸收光谱研究了双卟啉主要存在的叠合式和伸展式构象,通过红外光谱观察了对双卟啉构象和卟啉环间π-π作用较为敏感的吸收谱带;利用荧光光谱计算了双卟啉的分子内能量转移效率。 相似文献
105.
高岭石吸附乙烯和苯的Delft分子力学研究 总被引:1,自引:0,他引:1
运用Delft分子力学(DMM)程序及其粘土和共轭烯烃力场,计算研究了高岭石对乙烯和苯的吸附作用,探讨了吸附对粘土晶体和有机分子的结构、电荷分布和能量的影响,求得了高岭石吸附乙烯和苯的吸附热等重要物理量. 相似文献
106.
Zhou YanXia Tan HongWei Yang ZuoYin Jia ZongChao Liu RuoZhuang Chen GuangJu 《中国科学B辑(英文版)》2007,50(2):266-271
The insect spruce budworm(Choristoneura fumiferana) produces antifreeze protein(AFP) to assist in the protection of the over-wintering larval stage and contains multiple isoforms. Structures for two isoforms,known as CfAFP-501 and CfAFP-337,show that both possess similar left-handed β-helical structure,although thermal hysteresis activity of the longer isoform CfAFP-501 is three times that of CfAFP-337. The markedly enhanced activity of CfAFP-501 is not proportional to,and cannot be simply accounted for,by the increased ice-binding site resulting from the two extra coils in CfAFP-501. In or-der to investigate the molecular basis for the activity difference and gain better understanding of AFPs in general,we have employed several different computational methods to systematically study the structural properties and ice interactions of the AFPs and their deletion models. In the context of intact AFPs,a majority of the coils in CfAFP-501 has better ice interaction and causes stronger ice lattice disruption than CfAFP-337,strongly suggesting a cooperative or synergistic effect among β-helical coils. The synergistic effect would play a critical role and make significant contributions to the anti-freeze activity β-helical antifreeze proteins. This is the first time that synergistic effect and its implica-tion for antifreeze activity are reported for β-helical antifreeze proteins. 相似文献
107.
Molecular mechanics (MM) calculations have been performed on the title compounds. For the MM minimum energy conformation obtained by conformational analysis, molecular orbital (MO) calculations (MNDO and AM1) have also been performed. The geometries obtained have been compared with the experimental ones extracted from the Cambridge Structural Database (CSD). A qualitative structure-activity relationship has been pointed out based on the electrostatic potentials calculated at different positions on the electronic surface. 相似文献
108.
Begoña Hernández Modesto Orozco Francisco J. Luque 《Journal of computer-aided molecular design》1997,11(2):153-162
The tautomerism of 2-azaadenine and 2-hypoxanthine has been examined in the gas phase and in aqueous solution. The tautomerism in the gas phase has been studied by means of semiempirical and ab initio quantum-mechanical computations, as well as density-functional calculations. The influence of the aqueous solvent on the relative stability between tautomers has been estimated from self-consistent reaction field calculations performed with different high-level continuum models. The results provide a detailed picture of the tautomeric preference for these purine bases. The importance of tautomerism in the substrate recognition by xanthine oxidase is discussed. Finally, the rate of oxidation of 2-azaadenine and 2- hypoxanthine by xanthine oxidase is discussed in terms of the recognition model at the enzyme active site. 相似文献
109.
Potential energy functions suitable for the (Cs1–xNaxT2O4)-A type zeolite family were obtained from the known crystal structure of Cs7Na5-A zeolite. Using these potential functions, several other crystal structures in these family were obtained by molecular mechanical calculations. The activation energy - to -cage transmission of the H2 molecule and the void volume of Cs3Na9-A zeolite were calculated. 相似文献
110.
提出了一种动力学李代数方法来研究取代苯体系的非线性光学性质. 对于给定的PPP模型(Pariser-Parr-Pople)哈密顿量, 生成了一个动力学李代数. 依据这些代数元构造出演化算子作为群参数的函数, 通过求解一组非线性微分方程能够得到这些群参数. 再按照统计力学中的密度算子公式给出取代苯分子体系偶极矩的统计平均值. 于是导出二阶极化率的表达式. 与其他量子力学计算结果比较, 表明这种动力学李代数方法在预言有机共轭分子的非线性光学性质上同样有用. 相似文献