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91.
The structure of a large wing-span phosphine, in the oxide form, N,N-(5-n-butyl-5-oxodibenzo[b,d]phosphole-3,7-diyl)bis(benzamide), C30H27N2O3P, cocrystallized with dimethylformamide (DMF), C3H7NO, is reported. The title compound is crystallized in a triclinic system with cell dimensions of a = 10.295(8) b = 12.743(5) c = 13.239(6) Å, = 108.14(3), = 108.16(5), = 101.20(4)°, and V=1484.4(5) Å3, and forms a hydrogen-bonded dimer via two hydrogen bond linkages of the P—O ··· H—N type involving one of the two amide groups. 相似文献
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94.
A daunting challenge in the area of computational biology has been to develop a method to theoretically predict the correct three-dimensional structure of a protein given its linear amino acid sequence. The ability to surmount this challenge, which is known as the protein folding problem, has tremendous implications. We introduce a novel ab initio approach for the protein folding problem. The accurate prediction of the three-dimensional structure of a protein relies on both the mathematical model used to mimic the protein system and the technique used to identify the correct structure. The models employed are based solely on first principles, as opposed to the myriad of techniques relying on information from statistical databases. The framework integrates our recently proposed methods for the prediction of secondary structural features including helices and strands, as well as -sheet and disulfide bridge formation. The final stage of the approach, which culminates in the tertiary structure prediction of a protein, utilizes search techniques grounded on the foundations of deterministic global optimization, powerful methods which can potentially guarantee the correct identification of a protein's structure. The performance of the approach is illustrated with bovine pancreatic trypsin inhibitor protein and the immunoglobulin binding domain of protein G. 相似文献
95.
金属钴簇配合物的合成及其催化活性的研究一直引起人们极大的兴趣 . 1 958年 ,Markby等[1] 首先合成出烷川九羰基三钴体系的第 1个配合物 CH3CCo3(CO) 9. 1 978年 ,傅宏祥等 [2 ] 合成了甲川族金属簇配合物 YCCo3(CO) 9(Y=H、Cl、Ph、Et OO) ,并在低压下 ,对 1 -己烯、二异丁烯等烯烃的醛化、异构化反应作了研究 .Ryan[3] 等用Ph CCo3(CO) 9对 1 -戊烯的醛化反应作了研究 ,显示出较好的结果 ,并且指出 :此催化剂具有容易制备、活性高、对空气稳定、价格低廉等优点 .鉴于羰基铑以膦、三苯基膦、胺配位的配合物反应活性比羰基铑更高… 相似文献
96.
Dr. Saravanan Gowrisankar Dr. Helfried Neumann Dirk Gördes Kerstin Thurow Dr. Haijun Jiao Prof. Dr. Matthias Beller 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(47):15979-15984
An efficient procedure for the oxidation of primary and secondary alcohols to aldehydes and ketones, respectively, with molecular oxygen under ambient conditions has been achieved. By applying catalytic amounts of Pd(OAc)2 in the presence of tertiary phosphine oxides (O?PR3) as ligands, a variety of substrates are selectively oxidized without formation of ester byproducts. Spectroscopic investigations and DFT calculations suggest stabilization of the active palladium(II) catalyst by phosphine oxide ligands. 相似文献
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98.
Nigel T. Lucas Marie P. Cifuentes Lam T. Nguyen Mark G. Humphrey 《Journal of Cluster Science》2001,12(1):201-221
The new phosphines Ph2PC6H4-4-CCR [R=SiMe3 (1), H (2)] have been used to prepare Ru3(CO)9(Ph2PC6H4-4-CCSiMe3)3 (4) and Ru(CCC6H4-4-PPh2)(PPh3)2(-C5H5) (3), respectively, the latter with a pendent phosphine. Reaction of 4 with carbonate or fluoride affords Ru3(CO)9(Ph2PC6H4-4-CCH)3 (5) with pendent terminal alkynyl groups, the identity of which was confirmed by a structural study. Reaction of 5 with [Ru(NCMe)(PPh3)2(-C5H5)]PF6 or reaction of Ru3(CO)12 with 3 gives Ru3(CO)9{(Ph2PC6H4-4-CC)Ru(PPh3)2(-C5H5)}3 (6). Complexes 3–6 have been studied by cyclic voltammetry. Proceeding from Ru3(CO)12 to 4 or 5 shifts the cluster-centred reduction to more negative potential and affords facile cluster-centred oxidation. Proceeding from 4/5 and 3 to 6 results in similarly-located cluster-centred reduction and peripheral ruthenium-centred oxidation, but results in a lack of observable cluster-centred oxidation. Crystal data for 5·C6H14: space group P¯1, a=12.760(1) Å, b=17.077(1) Å, c=17.924(2) Å, =108.656(5)°, =96.344(5)°, =93.523(5)°, V=3658.4(6) Å3, Z=2, R=0.078, Rw=0.105 for 5008 reflections [I>2.00(I)]. 相似文献
99.
Lucila Márquez-Pallares Marisol Reyes-Lezama Herbert Höpfl 《Journal of organometallic chemistry》2007,692(8):1698-1707
The synthesis of the rhenacycles [Re(CO)3(PR3){Ph2P(Se)NP(Se)Ph2-κ2Se}], PR3 = PPh3 (1), PMePh2 (2), and PMe2Ph (3) by a straightforward high yield procedure is described. Attempts at the preparation of the spiro [Re(CO)2(Ph2PCH2CH2PPh2-κ2P){Ph2P(Se)NP(Se)Ph2-κ2Se}] resulted in the formation of complexes [Re2(CO)6{Ph2P(Se)NP(Se)Ph2-κ2Se}2(μ-Ph2PCH2CH2PPh2)] (4) and [Re(CO)3(Ph2PCH2CH2PPh2-κ2P){Ph2P(Se)NP(Se)Ph2-κSe}] (5). All new inorganic rhenacycles 1-5 were characterized in solution and in solid state. The X-ray diffraction analysis of [Re(CO)3PPh3{Ph2P(Se)NP(Se)Ph2-κ2Se}] showed that its MnSePNPSe ring conformation is sensitive to temperature. 相似文献
100.