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71.
Chang–Guo Zhan 《International journal of quantum chemistry》1992,44(2):123-140
This paper provides a brief and systematic presentation of the basic principle and method of the maximum overlap symmetry molecular orbital (MOSMO ) model and its application to simplification of molecular orbital calculation and to calculation of molecular structures and properties, together with some new results about the MOSMO calculation and new insights concerning the further extension of the principle and method. It has been shown that the theoretical method of the MOSMO model is very simple, reliable, and useful and can be employed to study the structure–property relation in even very large molecular systems. The numerical results obtained from the MOSMO calculation on various semiempirical molecular orbital approximation levels show that when the same parametrization, such as one of those employed in EHMO , CNDO /2, and HMO methods, is adopted, the MOSMOS are very close to the canonical molecular orbitals obtained from the customary LCAO method and the MOSMO calculation requires less computing time than does the LCAO method. The MOSMO calculation can be used for rapidly obtaining reasonably good molecular geometries, vibrational frequencies, and other properties of molecules by employing a simple improved semiempirical parametrization. Equilibrium geometries, vibrational frequencies, and other results are in good agreement with the experimental data and the results obtained from ab initio molecular orbital calculation. The basic calculational procedure of the MOSMO model can be extended further and has been employed to give some new results, to propose some new theoretical schemes and principles, and to introduce some new interesting theoretical problems that deserve to be studied further. 相似文献
72.
A short and facile synthesis of a series of 1,2-dihydroquiazolin-4(3H)-ones was accomplished in good yields via novel reductive cyclization of o-nitrobenzamides with ketones promoted by TiCI4/Zn system. The structure was established on the basis of elemental analysis, IR,^1H NMR and confirmed by a single-crystal X-ray diffraction analysis. This method has the advantages of easily accessible starting materials, convenient manipulation and moderate to high yields. 相似文献
73.
Min Zeng Ang Ren Wubin Wu Yongsheng Zhao Chuanlang Zhan Jiannian Yao 《Chemical science》2020,11(34):9154
We present herein an innovative host–guest method to achieve induced molecular chirality from an achiral stilbazolium dye (DSM). The host–guest system is exquisitely designed by encapsulating the dye molecule in the molecule-sized chiral channel of homochiral lanthanide metal–organic frameworks (P-(+)/M-(−)-TbBTC), in which the P- or M-configuration of the dye is unidirectionally generated via a spatial confinement effect of the MOF and solidified by the dangling water molecules in the channel. Induced chirality of DSM is characterized by solid-state circularly polarized luminescence (CPL) and micro-area polarized emission of DSM@TbTBC, both excited with 514 nm light. A luminescence dissymmetry factor of 10−3 is obtained and the photoluminescence quantum yield (PLQY) of the encapsulated DSM in DSM@TbTBC is ∼10%, which is close to the PLQY value of DSM in dilute dichloromethane. Color-tuning from green to red is achieved, owing to efficient energy transfer (up to 56%) from Ln3+ to the dye. Therefore, this study for the first time exhibits an elegant host–guest system that shows induced strong CPL emission and enables efficient energy transfer from the host chiral Ln-MOF to the achiral guest DSM with the emission color tuned from green to red.Homochiral Ln-MOFs are synthesized to encapsulate achiral dyes to induce strong circularly polarized luminescence with a luminescence dissymmetry factor of 10−3. 相似文献
74.
75.
含聚醚间隔链的扩链脲改性环氧树脂/双氰双胺固化体系性能研究 总被引:1,自引:0,他引:1
合成了一系列含不同分子量聚环氧丙烷 (PPG)柔性间隔链的扩链脲 ,系统考察了扩链脲改性环氧树脂E 5 1/双氰双胺 (dicy)固化体系的固化反应活性、动态力学行为、冲击性能和断裂面形态结构 ,并对体系的冲击性能、形态结构与动态力学行为之间的关系进行了探讨 .结果表明 ,改性体系固化反应活性明显提高 ,固化反应表观活化能降低 ,固化反应峰顶温度从 190℃降低至 14 0℃ ,固化反应的表观活化能由 14 5 5kJ/mol降至 70~ 80kJ mol;改性体系冲击强度明显提高 ,其中所含PPG柔性链分子量为 10 0 0的扩链脲改性的E 5 1/dicy体系冲击强度较未改性的E 5 1/dicy体系提高了 8倍 ,其冲击试样断裂面的形态具有明显的韧性断裂特征 ,微观两相网络结构的存在导致了改性体系冲击强度显著提高 相似文献
76.
基于Lagrange原理和假设模态法建立了旋转输液管的动力学模型.通过降阶升维的方法求解系统的特征值问题,并分析了旋转输液管自由振动特性.得到了不同端部集中质量和转速下,系统特征值随流速升高的演变轨迹.揭示了临界流速随系统参数的变化规律.研究发现,内部流体的流动对旋转输液管动力学特性存在显著影响.在某些参数组合下,系统低阶模态能够形成不同形式的内共振关系.预示了旋转输液管模型蕴含丰富的动力学现象. 相似文献
77.
Czechoslovak Mathematical Journal - Let L(n, d) denote the minimum possible number of leaves in a tree of order n and diameter d. Lesniak (1975) gave the lower bound B(n,d) = ⌈2(n −... 相似文献
78.
79.
Temperature dependence of the threshold of pure and impurity-doped blue bronzes has been studied. It is found that for pare blue bronzes the threshold field near 100K has an anomalous peak, but for impurity-doped samples no anomaly is observed in the range of liquid nitrogen temperature, and the value of the threshold field gradu-ally increases with the decrease of temperature. The results show that in the high-quality pure blue bronzes, there may exist an incommensurate to quasi-commensurate transition near 100K. But for the impurity-doped or "dirty" pure samples, such an incommensurate to quasi-commensurate transition near 100K can be extensively re-strained by impurities or defects, which leads to a pure incommensurate CDW in a wide temperature range. 相似文献
80.
Alexopoulos T Allen C Anderson EW Balamurali V Banerjee S Beery PD Bhat P Bishop JM Biswas NN Bujak A Carmony DD Carter T Choi Y Cole P DeBonte R DeCarlo V Erwin AR Findeisen C Goshaw AT Gutay LJ Hirsch AS Hojvat C Jennings JR Kenney VP Lindsey CS Loomis C LoSecco JM McMahon T McManus AP Morgan N Nelson K Oh SH Porile NT Reeves D Rimai A Robertson WJ Scharenberg RP Stampke SR Stringfellow BC Thompson M Turkot F Walker WD Wang CH Warchol J Wesson DK Zhan Y 《Physical review D: Particles and fields》1993,48(3):984-997