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991.
For a connected graph G we denote by d(G,k) the number of vertex pairs at distance k. The Hosoya polynomial of G is H(G,x) = ∑k≥0 d(G,k)xk. In this paper, analytical formulae for calculating the polynomials of armchair open‐ended nanotubes are given. Furthermore, the Wiener index, derived from the first derivative of the Hosoya polynomial in x = 1, and the hyper‐Wiener index, from one‐half of the second derivative of the Hosoya polynomial multiplied by x in x = 1, can be calculated. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 相似文献
992.
993.
我们用Fe_2(SO_4)_3·xH_2O为催化剂,对2-甲基-2-已醇脱水生成烯烃反应的溶剂化能力及其动力学做了研究,测定了20种不同溶剂中的反应速率常数和以丙至辛6种直链醇为溶剂于不同温度下反应的速率常数,确定了溶剂化能力与溶剂介电常数之间的线性关系。这方面工作尚未见报道。 相似文献
994.
Two new alkaloids, i.e., (2,3‐dihydro‐1‐oxo‐1H‐pyrrolo[1,2‐a]pyrrol‐7‐yl)methyl (2S*,3S*)‐3‐[(β‐D ‐glucopyranosyl)oxy]‐2‐hydroxy‐2‐(1‐methylethyl)butanoate ( 1 ) and 1,2‐dihydro‐8‐methoxy‐2‐oxoquinoline‐4‐carboxylic acid ( 2 ), were isolated from the alcoholic extract of the whole plant of Cynoglossum gansuense, together with twelve known compounds Their structures were characterized by means of spectroscopic methods, especially by 1H‐, 13C‐, and 2D‐NMR, as well as by HR‐MS experiments and comparison with literature data. 相似文献
995.
Ibrahim Abdul Razak Anwar Usman Hoong‐Kun Fun Bohari M. Yamin Nor Azilah Kasim 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(3):m162-m164
In the title compound, [Fe(C17H14P)2]2[Sb4Cl16]·C2H6O, the Fe atoms lie on inversion centres and the pairs of cyclopentadienyl rings are consequently in a fully staggered conformation. The centrosymmetric anionic clusters formed by [Sb4Cl16]4? are surrounded by the cations and are held together by weak C—H?Cl interactions. These formations stack along the a axis to form columns, and the columns are interconnected by another weak C—H?Cl interaction along the b axis. 相似文献
996.
From the changes in energy band, density of state (DOS) and electronic structure calculated by the DFT/B3LYP method, the conductivity of carbon doped boron‐nitride nanotube (BNNT), which is formed by C‐C bond substituting B‐N bond, was discussed. The results indicate that the substitution will strengthen the conductivity of the tube, and its semi‐conductivity might be adjusted by controlling the substitution. 相似文献
997.
Shyh‐Jong Chen Cheng Chen Yaw‐Shun Hong 《International journal of quantum chemistry》2005,103(2):198-214
This investigation conducted reaction channels of weakly bound complexes CO2…HF, CO2…HF…NH3, CO2…HF…NH2CH3, CO2…HF…NH(CH3)2, and CO2…HF…N(CH3)3 systems, using the Gaussian 98 package at the B3LYP/6‐311++G(3df,2pd) level. The syn‐fluoroformic acid or syn‐fluoroformic acid plus NH3 or amine conformers are more stable than the related anti‐fluoroformic acid or anti‐fluoroformic acid plus NH3 or amine conformers. However, the above‐mentioned weakly bound complexes are more stable than both the related syn‐ and anti‐type fluoroformic acid or acid plus NH3 or amine conformers and their related decomposed into CO2 + HF or CO2 + NHR3F (R?H, CH3) combined molecular systems. Five reaction channels of the weakly bound complexes exist. Each channel includes weakly bound complexes and their related above‐mentioned systems. Moreover, each reaction channel contains two transition states. The transition state between the weakly bound complex and anti‐fluoroformic acid type structure (T13) is significantly higher than that of internal rotation (T23) between syn‐ and anti‐FCO2H (or FCO2H…NR3) structures. However, the above‐mentioned T13 can significantly decrease its energy by adding the third molecule NH3 or NR3 (R?H or CH3). The more CH3 that is substituted in NR3 of the reaction channel, the lower the activation energy of the transition state in the system is affected. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 相似文献
998.
999.
Xing Yong Wang Jing Nan Cui Wei Min Ren Feng Li Chun Liang Lu Xu Hong Qian State Key Laboratory of Fine Chemicals Dalian University of Technology Dalian China School of Chemical Engineering Technology China University of Mining & Technology Xuzhou China Shanghai Key Laboratory of Chemical Biology East China University of Science Technology Shanghai China 《中国化学快报》2007,18(6):681-684
Baker's yeast mediated reduction of acenaphthenequinone within 4-10 h afforded mono-hydroxyacenaphthenone mainly with low enantioselectivity, the substrate and mono-hydroxyacenaphthenone product almost converted to dihydroxyacenaphthene after 48 h. By control of the reaction time and in the presence of DMF as co-solvent, the reduction of 6-substituted acenaphthenequinones under vigorous agitation afforded the corresponding 2-hydroxyacenaphthenones in 24-84% yields with 10-93% ee. 相似文献
1000.
The nano-ZnFe2O4/TiO2 films possess the functions of desulfurization and degradation for organic pollutants. The sols of ZnFe2O4/TiO2 were prepared by sol-gel method and coated on glass and porous ceramic by vertical coating and dipping-lift processes, respectively, and the samples were obtained after drying and sintering. The composition, appearance, absorption spectrum of the films, and the influence of the film on porous ceramic performances were analyzed using SEM, AFM, UV-Vis spectrometer, and mercury porosimeter, respectively, to determine the operation parameters of the multifunction porous ceramic elements for gas-purification. 相似文献