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991.
992.
Kang HS 《The journal of physical chemistry. A》2005,109(41):9292-9298
Using density functional theory, we have theoretically studied the origin of ferromagnetic coupling of spins in the long multiple deckers of vanadium sandwich complexes with benzene (Bz). This is done by calculating the band structure of their infinite one-dimensional (1D) crystals along the periodic (=Z) direction. We find that the magnetic coupling can be ascribed to spin polarization in the band (= those derived from d(z2)) whose k states are not involved in the formation of partial covalent bonds between vanadium atoms and benzene rings. We have also studied magnetic and electronic properties of multiple deckers of a naphthalene (Np)-vanadium complex. We find that there is a stronger covalent interaction as well as a stronger electrostatic interaction between V and Np rings than between V and Bz rings. This suggests that there is a possibility of longer multiple deckers of a Np-V complex. In addition, ferrimagnetic coupling of spins is expected, resulting in a magnetic moment 45% larger than that of the Bz-V complex at the same length. For their 1D crystals, band structure analysis also shows that the origin of magnetic coupling in long multiple deckers should be similar to that of Bz-V multiple deckers. 相似文献
993.
Xu YH Ren He X Feng Hu C Teo BK Ying Chen H 《Rapid communications in mass spectrometry : RCM》2000,14(4):298-303
Matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOFMS) was successfully applied to characterize the organosilver coordinative cluster compounds, silver phenylacetylide and three silver thiolates, namely, silver tertiary butylthiolate, silver 2,6-dimethylbenzenethiolate, and silver 2, 6-dichlorobenzenethiolate. Samples and dithranol matrix were finely dispersed in 1:1 tetrahydrofuran (THF)/chloroform (CHCl(3)) mixed solvent. In most cases the monomer units remained intact during ionization, and the oligomeric molecular ions were produced through silver cationization, with a general molecular ion formula [nM + Ag](+). This was further verified by the relative abundances of the isotopic peaks within the molecular ion clusters, which were in close agreement with those theoretically calculated for nM cationized with one silver ion. In the case of silver 2, 6-dichlorobenzenethiolate, in addition to the dominant [nM + Ag](+) peaks, weak peaks corresponding to the successive losses of hydrogen chloride molecules were observed. Copyright 2000 John Wiley & Sons, Ltd. 相似文献
994.
995.
996.
Hong JW Benmansour H Bazan GC 《Chemistry (Weinheim an der Bergstrasse, Germany)》2003,9(14):3186-3192
Conjugated polymers and oligomers can serve as highly responsive fluorescent reporters for biosensor applications. However, their optical properties in aqueous media are highly dependent upon environmental conditions. The structure of the paracyclophane framework provides a platform for designing optical reporters that show little sensitivity to surfactants, and thus is well-suited for fluorescent assays. The permanent intramolecular delocalization through the paracyclophane core dominates intermolecular perturbations in spontaneously formed aggregates. 相似文献
997.
为了研究从简单易得的原料在无催化剂的条件下一锅法合成N-甲基十氢吖啶-1,8-二酮化合物,我们以各类醛(脂肪醛、芳香醛、二醛)、达咪酮或1,3-环己二酮和甲胺为原料,以乙二醇或水为溶剂,经微波辐射,一步反应得到了一系列N-甲基十氢吖啶-1,8-二酮化合物。反应时间从传统热反应的4-5小时缩短至2-10分钟,产率较高(56-95%),并且不需要使用催化剂。该反应后处理方便,只需要简单洗涤,环境友好,为合成此类化合物提供了一种简便、有效的合成方法。该方法不仅适用于一元脂肪醛、芳香醛,还适用于芳香二醛,因此可以合成含有一个或两个十氢吖啶结构单元的杂环化合物。 相似文献
998.
生物特异性功能高分子 总被引:1,自引:0,他引:1
模仿天然生物活性高分子关键作用点的化学组成,在高分子链上接上各种官能团或化学残基,制备具有与该天然高分子相似生物活性的高分子,即生物特异性功能高分子。本文主要介绍拟肝素高分子和似粘连 蛋白高分子两种生物特异性功能高分子。 相似文献
999.
Feng DH Xu ZZ Feng XL Jia TQ Li XX Liu JS 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2005,61(4):575-578
Incoherent subharmonic light scattering in isotropic media is a new kind of nonlinear light scattering, which involves single input photon and multiple output photons of equal frequency. We investigate theoretically the dependence of the subharmonic scattering intensity on the hyperpolarizability of molecules and the incident intensity using nonlinear optics theory similar to that used for Hyper-Rayleigh scattering and degenerate optical parametric oscillators. It is derived that the subharmonic scattering intensities grow exponentially or superexponentially with the hyperpolarizability of molecules and the incident intensity. 相似文献
1000.
A detailed singlet potential energy surface(PES) of [Si,C,O,O] system including a van der Waals (vdW) comples SiO……CO2,eight isomers,and twelve transiton states is investigated by MP2 and QCISD(T) (single-point)methods.At the final QCISD(T)/6-311 G(2df)//MP2/6-311G(d) level with zero-point energy included,the complex SiO……CO is found to be thermodynamically and kinetically the most stable species.Although eight ismoers are located as local energy minima,they are rather unstable toward isomerization to the dissociation fragments or comples.For the reaction of silocon atoms with carbon dioxide,two competitive reaction channels are found,and the primary pathway,which leads to the products of SiO and CO fragments,is the direct oxygen-abstraction process from carbon dioxide by silicon atom with a41.16 kJ/mol reaction barrier height.Our predications are in good agreement with previous experimental and theoretical studies. 相似文献