排序方式: 共有31条查询结果,搜索用时 15 毫秒
11.
Carrigan MD Sarapa D Smith RC Wieland LC Mohan RS 《The Journal of organic chemistry》2002,67(3):1027-1030
Bismuth triflate is a highly efficient catalyst (0.1-1 mol %) for the deprotection of acetals and ketals. The procedure is very facile and selective for acetals derived from ketones and conjugated aldehydes. tert-Butyldimethylsilyl ethers are stable to the reaction conditions. The highly catalytic nature of bismuth triflate and the use of a relatively nontoxic solvent system (THF/H(2)O) make this procedure particularly attractive for large-scale synthesis. 相似文献
12.
Merle JK Hayes CJ Zalyubovsky SJ Glover BG Miller TA Hadad CM 《The journal of physical chemistry. A》2005,109(16):3637-3646
The conformational distribution and unimolecular decomposition pathways for the n-propylperoxy radical have been generated at the CBS-QB3, B3LYP/6-31+G and mPW1K/6-31+G levels of theory. At each of the theoretical levels, the 298 K Boltzmann distributions and rotational profiles indicate that all five unique rotamers of the n-propylperoxy radical can be expected to be present in significant concentrations at thermal equilibrium. At the CBS-QB3 level, the 298 K distribution of rotamers is predicted to be 28.1, 26.4, 19.6, 14.0, and 11.9% for the gG, tG, gT, gG', and tT conformations, respectively. The CBS-QB3 C-OO bond dissociation energy (DeltaH298 K) for the n-propylperoxy radical has been calculated to be 36.1 kcal/mol. The detailed CBS-QB3 potential energy surface for the unimolecular decomposition of the n-propylperoxy radical indicates that important bimolecular products could be derived from two 1,4-H transfer mechanisms available at T < 500 K, primarily via an activated n-propylperoxy adduct. 相似文献
13.
Zalyubovsky SJ Glover BG Miller TA Hayes C Merle JK Hadad CM 《The journal of physical chemistry. A》2005,109(7):1308-1315
Cavity ringdown spectra of the A-X electronic transition of the 1-propyl and 2-propyl peroxy radicals are reported. Spectroscopic assignments are facilitated by implementing several production mechanisms, either isomer-specific or not. Assignments of specific spectral lines to particular conformers of a given isomer are suggested. Observations on the temporal decay of the various species are reported. 相似文献
14.
Chen D Albuquerque IF Baublis VV Bondar NF Carrigan RA Cooper PS Lisheng D Denisov AS Dobrovolsky AV Dubbs T Endler AM Escobar CO Foucher M Golovtsov VL Goritchev PA Gottschalk H Gouffon P Grachev VT Khanzadeev AV Kubantsev MA Kuropatkin NP Lach J Lang Pengfei Lebedenko VN Li Chengze Li Yunshan Mahon JR McCliment E Morelos A Newsom C Pommot Maia MC Samsonov VM Schegelsky VA Shi Huanzhang Smith VJ Sun CR Tang Fukun Terentyev NK Timm S Tkatch II Uvarov LN Vorobyov AA Yan Jie Zhao Wenheng 《Physical review letters》1992,69(23):3286-3289
15.
Foucher M Albuquerque IF Bondar NF Carrigan R Chen D Li Chengze Cooper PS Denisov AS Dobrovolsky AV Dubbs T Endler AM Escobar CO Tang Fukun Golovtsov VL Goritchev PA Gottschalk H Gouffon P Grachev VT Shi Huanzhang Yan Jie Khanzadeev AV Kubantsev MA Kuropatkin NP Lach J Luksys M Lebedenko VN Dai Lisheng Mahon JR McCliment E Morelos A Newsom C Lang Pengfei Pommot Maia MC Samsonov VM Zheng Shuchen Smith VJ Terentyev NK Timm S Tkatch II Uvarov LN Vorobyov AA Zhao Wenheng Zhong Yuanyuan 《Physical review letters》1992,68(20):3004-3007
16.
Ricardo A Frye F Carrigan MA Tipton JD Powell DH Benner SA 《The Journal of organic chemistry》2006,71(25):9503-9505
2-Hydroxymethylphenylboronate is described as a reagent that converts neutral 1,2-diols, as found in simple carbohydrates, into 1:1 anionic complexes that are easily detected by Fourier transform ion cyclotron resonance mass spectrometry. The value of this reagent was demonstrated through its application to analyze complex mixtures of carbohydrates formed in the formose process, often cited as a way that biologically significant carbohydrates might have been generated from formaldehyde under prebiotic conditions. Coupled with isotope studies, the reagent shows that the simplest autocatalytic cycle for the consumption of formaldehyde in this process cannot account for the bulk consumption of formaldehyde. 相似文献
17.
MM3(96) parameterization for camptothecin analogs: An ab initio and molecular mechanics study 总被引:1,自引:0,他引:1
Sean W. Carrigan Jenn-Huei Lii J. Phillip Bowen 《Journal of computer-aided molecular design》1997,11(1):61-70
Torsional parameters for MM3(96) were derived for the missing atom types present in thenatural product camptothecin (CPT). Potential energy curves were calculated via ab initiocalculations on representative compounds for dihedral angles containing these missingparameters. Gaussian 92 at the restricted Hartree–Fock level of theory using thestandard 6-31G** and 4-31G** basis sets, was used for all the quantum-mechanicscalculations. Missing MM3 torsional terms were obtained by optimizing the V1, V2 and V3parameters such that MM3 could reproduce the ab initio torsional profile. MM3 calculatedmolecular structures that compare well with the ab initio results. Using the newly developedparameters, conformational analyses and QSAR studies of camptothecin analogs wereundertaken. MM3 predicts two distinct boatlike conformations for the -hydroxy lactonemoiety. The low-energy lactone conformation predicted by MM3 is in general agreement withreported X-ray crystal structures of CPT iodoacetate and 7-ethyl-10-(4-piperidino)piperidinylcarbonyloxy CPT HCl as well as the ab initio structure of a CPT-like-hydroxy lactone. 相似文献
18.
Kim HJ Ricardo A Illangkoon HI Kim MJ Carrigan MA Frye F Benner SA 《Journal of the American Chemical Society》2011,133(24):9457-9468
One present obstacle to the "RNA-first" model for the origin of life is an inability to generate reasonable "hands off" scenarios for the formation of carbohydrates under conditions where they might have survived for reasonable times once formed. Such scenarios would be especially compelling if they deliver pent(ul)oses, five-carbon sugars found in terran genetics, and exclude other carbohydrates (e.g., aldotetroses) that may also be able to function in genetic systems. Here, we provide detailed chemical analyses of carbohydrate premetabolism, showing how borate, molybdate, and calcium minerals guide the formation of tetroses (C(4)H(8)O(4)), heptoses (C(7)H(14)O(7)), and pentoses (C(5)H(10)O(5)), including the ribose found in RNA, in "hands off" experiments, starting with formaldehyde and glycolaldehyde. These results show that pent(ul)oses would almost certainly have formed as stable borate complexes on the surface of an early Earth beneath a humid CO(2) atmosphere suffering electrical discharge. While aldotetroses form extremely stable complexes with borate, they are not accessible by pathways plausible under the most likely early Earth scenarios. The stabilization by borate is not, however, absolute. Over longer times, material is expected to have passed from borate-bound pent(ul)oses to a branched heptulose, which is susceptible to Cannizzaro reduction to give dead end products. We show how this fate might be avoided using molybdate-catalyzed rearrangement of a branched pentose that is central to borate-moderated cycles that fix carbon from formaldehyde. Our emerging understanding of the nature of the early Earth, including the presence of hydrated rocks undergoing subduction to form felsic magmas in the early Hadean eon, may have made borate and molydate species available to prebiotic chemistry, despite the overall "reduced" state of the planet. 相似文献
19.
Abramowski A Acero F Aharonian F Akhperjanian AG Anton G Barnacka A de Almeida UB Bazer-Bachi AR Becherini Y Becker J Behera B Bernlöhr K Bochow A Boisson C Bolmont J Bordas P Borrel V Brucker J Brun F Brun P Bulik T Büsching I Carrigan S Casanova S Cerruti M Chadwick PM Charbonnier A Chaves RC Cheesebrough A Chounet LM Clapson AC Coignet G Conrad J Dalton M Daniel MK Davids ID Degrange B Deil C Dickinson HJ Djannati-Ataï A Domainko W Drury LO Dubois F Dubus G Dyks J Dyrda M Egberts K Eger P 《Physical review letters》2011,106(16):161301
A search for a very-high-energy (VHE; ≥100 GeV) γ-ray signal from self-annihilating particle dark matter (DM) is performed towards a region of projected distance r~45-150 pc from the Galactic center. The background-subtracted γ-ray spectrum measured with the High Energy Stereoscopic System (H.E.S.S.) γ-ray instrument in the energy range between 300 GeV and 30 TeV shows no hint of a residual γ-ray flux. Assuming conventional Navarro-Frenk-White and Einasto density profiles, limits are derived on the velocity-weighted annihilation cross section (σv) as a function of the DM particle mass. These are among the best reported so far for this energy range and in particular differ only little between the chosen density profile parametrizations. In particular, for the DM particle mass of ~1 TeV, values for (σv) above 3×10(-25) cm(3)?s(-1) are excluded for the Einasto density profile. 相似文献
20.
Data Formats for Elementary Gas‐Phase Kinetics: Part 2. Unique Representations of Reactions 下载免费PDF全文
A method of extending the IUPAC International Chemical Identifier (InChI) to describe and identify elementary reactions in a standard computer‐readable notation is developed. Denoted InChI‐ER, the method is based on the existing InChI formalism, with certain refinements for the better identification of molecular entities as proposed in Part 1 published previously in this journal. Using this base notation, an identifier for elementary reactions on a molecular level is created by adding additional layers in a conceptually similar and extensible manner. Two of the layers describe the atoms involved in the transition state and the connectivity changes that occur during the reaction. Additional layers classify the reactions on the basis of the connectivity changes, providing chemical information useful in organizing and searching kinetic data sets found in databases or used in detailed kinetic modeling. Important aspects of the method are that the proposed layers are optional, that they do not interfere with existing InChI specifications, and that they retain extensibility should further refinements be desired in the future. 相似文献