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51.
Density functional method (DFT) (B3p86) of Gaussian98 has been used to optimize the structure of the Tc_2 molecule. The result shows that the ground state for Tc_2 molecule is an 11-multiple state and its electronic configuration is {}^{11}Σ_g^-, which shows the spin polarization effect of Tc_2 molecule of a transition metal element for the first time. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions of higher energy states. So, that the ground state for Tc_2 molecule is an 11-multiple state is indicative of the spin polarization effect of Tc_2 molecule of a transition metal element: that is, there exist 10 parallel spin electrons. The non-conjugated electron is greatest in number. These electrons occupy different spacious tracks, so that the energy of Tc_2 molecule is minimized. It can be concluded that the effect of parallel spin of the Tc_2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell--Sorbie potential functions with the parameters for the ground state {}^{11}Σ_g^- and other states of Tc_2 molecule are derived. Dissociation energy D_e for the ground state of T_{c2} molecule is 2.266eV, equilibrium bond length R_e is 0.2841nm, vibration frequency ω_e is 178.52cm^{-1}. Its force constants f_2, f_3, and f_4 are 0.9200aJ·nm^{-2}, --3.5700aJ·nm^{-3}, 11.2748aJ·nm^{-4} respectively. The other spectroscopic data for the ground state of Tc_2 molecule ω_eχ_e, B_e, α_e are 0.5523cm^{-1}, 0.0426cm^{-1}, 1.6331×10^{-4}cm^{-1} respectively. 相似文献
52.
A highly efficient substitution of the vinyl fluoride of perfluoroketene dithioacetals was achieved using trimethylsilylacetate to give 2-perfluoroalkyl succinic acid derivatives and 2-trifluoromethyl succinimides. This chain process was initiated by a catalytic amount of fluoride salt, whereas reaction failed with the corresponding lithium enolate. 相似文献
53.
Ray Leslie Withers Carlos Otero-Diaz Adrian Gómez-Herrero Albert Prodan Lasse Norén 《Journal of solid state chemistry》2005,178(10):3159-3168
Ternary derivatives of 1T-TaS2 have been synthesized and the variation in the highly structured diffuse intensity distributions characteristic of such materials carefully monitored to investigate the effect that such substitution has upon the band structures and Fermi surfaces (FSs) of the materials. Removal of d electrons via the replacement of Ta ions with lower valent transition metal ions leads to a systematic increase in the radii of the characteristic structured diffuse intensity distribution. Extended Hückel tight binding calculations of the FSs of the doped samples are carried out and used to predict possible nesting wave-vectors. The results are in reasonably good agreement with the radii of the experimentally observed diffuse intensity distributions. 相似文献
54.
Could simple intraannular-arm macrocyclic systems exist in enantiopure stable forms? The effective synthesis of two representative compounds of such a class, their resolution into enantiomers, and experiments justifying their stability toward racemization are presented. 相似文献
55.
Emmanuel DardennesÁrpád Kovács-Kulyassa Andrea RenzettiJanos Sapi Jean-Yves Laronze 《Tetrahedron letters》2003,44(2):221-223
Chiral pyrano- and pyrrolidino-fused tryptamines were prepared by a diasteroselective trimolecular condensation between indole, Garner's aldehyde and Meldrum's acid, followed by selective functional group transformations. 相似文献
56.
Multilinear interpolation is a powerful tool used in obtaining strong-type boundedness for a variety of operators assuming only a finite set of restricted weak-type estimates. A typical situation occurs when one knows that a multilinear operator satisfies a weak Lq estimate for a single index q (which may be less than one) and that all the adjoints of the multilinear operator are of similar nature, and thus they also satisfy the same weak Lq estimate. Under this assumption, in this note we give a general multilinear interpolation theorem which allows one to obtain strong-type boundedness for the operator (and all of its adjoints) for a large set of exponents. The key point in the applications we discuss is that the interpolation theorem can handle the case q?1. When q>1, weak Lq has a predual, and such strong-type boundedness can be easily obtained by duality and multilinear interpolation (cf. Interpolation Spaces, An Introduction, Springer, New York, 1976; Math. Ann. 319 (2001) 151; in: Function Spaces and Applications (Lund, 1986), Lecture Notes in Mathematics, Vol. 1302, Springer, Berlin, New York, 1988; J. Amer. Math. Soc. 15 (2002) 469; Proc. Amer. Math. Soc. 21 (1969) 441). 相似文献
57.
5-Perfluorophenyl 4,5-dihydro-1H-pyrazoles were synthesized from 1,3-dipolar cycloaddition reaction of perfluorobenyl 2,4,6-triisopropylbenzenesulfonylhydrazone and α,β-unsaturated carbonyl compounds or acrylonitrile in THF or water. It was worthy to note that better results were obtained when water was employed as the solvent, which was considered as an effective, economic and environmentally friendly method to synthesize these pyrazole derivatives. 相似文献
58.
R. Bairava Ganesh Hitoshi Matsuo Takahiro Kawamura Yoshihiro Kangawa Koji Arafune Yoshio Ohshita Masafumi Yamaguchi Koichi Kakimoto 《Journal of Crystal Growth》2008,310(11):2697-2701
Multicrystalline silicon was grown by unidirectional solidification method using the accelerated crucible rotation technique. The application of the accelerated crucible rotation technique in unidirectional solidification method induced growth striations across the axial direction of the grown crystal. This striation pattern was observed from carbon concentration distribution, obtained by using Fourier transform infrared spectroscopy. The generated striation pattern was found to be weak and discontinuous. Some striations were absent, probably due to back melting, caused during each crucible rotation. From the growth striations and applied time period in crucible rotation, the growth rate was estimated by using Fourier transformation analysis. 相似文献
59.
Early stages of rare-earth metal (Yb and Eu) growth on a vicinal, single-domain Si(1 0 0)2 × 1 surface have been studied in the coverage range of 0.1-0.3 monolayer (ML) by low energy electron diffraction, scanning tunneling microscopy, and synchrotron radiation photoemission spectroscopy. We show that Yb induces the 2 × 3 periodicity in the whole range of coverage studied. The 2 × 3 reconstruction coexists with the local 3 × 2/4 × 2 structure at about 0.2 ML of Yb. In contrast, Eu forms the 3 × 2 periodicity at 0.1-0.2 ML, whereas this structure is converted into the 2 × 3 phase at about 0.3 ML. The atomic arrangement and electronic properties of these reconstructions and the adsorbate-mediated modification of surface morphology are investigated. 相似文献
60.
O. V. Sizova E. P. Sokolova V. I. Baranovskii D. A. Rozmanov O. A. Tomashenko 《Journal of Structural Chemistry》2004,45(5):762-770
Ab initio MP2 calculations with several basis sets proved the existence of a stable benzonitrile dimer with a planar structure and a short contact between the H atom of one molecule and the N atom of another. The structure is greatly stabilized by attraction between the neighboring oppositely directed dipoles and donor-acceptor interaction between the orbital of the lone electron pair of the N′ atom and the vacant antibonding orbital localized on the C-H bond.Original Russian Text Copyright © 2004 by O. V. Sizova, E. P. Sokolova, V. I. Baranovskii, D. A. Rozmanov, and O. A. Tomashenko__________Translated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 5, pp. 807–815, September–October, 2004. 相似文献