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101.
D.T. Petkie B.P. Winnewisser R.A.H. Butler F.C. De Lucia 《Journal of Quantitative Spectroscopy & Radiative Transfer》2005,92(2):129-141
The results of millimeter and submillimeter wave rotational spectroscopy are used to simulate the complex structure of the 2ν9-ν9 and ν5-ν9 hot bands. The comparison data were obtained with a high-resolution Bruker FTIR. The combination of the quality of these data and the complexity of the spectra of these interacting states represents a stringent test for the simulation. It is shown that the agreement is very good and that this approach is generally advantageous. From this simulation, the ratios of the transition dipole moments for the 2ν9-ν9 and ν5-ν9 hot bands with respect to the ν9 fundamental band were found to be 1.38(11) and 0.67(20), respectively. Using these results, the calculated integrated band intensities for the hot bands at were determined to be and . These results were used to successfully simulate high-resolution stratospheric spectra obtained from a balloon flight of the FIRS-2 spectrometer. The more general problem of the rotation-vibration database and the optimal use of both microwave and infrared data to define it is discussed. It is concluded that it is best if the combination of data takes place at the level of the original spectra. 相似文献
102.
Configurational entropy is frequently used to rationalize the structural dynamics of glass-forming liquids. The main problem with this concept is that it is not directly accessible to experiments. We introduce a procedure to estimate the configurational component of the excess entropy of a liquid --specifically, the configurational-entropy contribution from the structural relaxation process-- through a combined investigation of dynamic and thermodynamic properties as functions of temperature and pressure. We test our method on orthoterphenyl, salol, and glycerol, and find that the fraction of excess entropy that arises from structural configurations is about 70% for all three materials.Received: 29 April 2004, Published online: 29 June 2004PACS:
64.70.Pf Glass transitions - 78.35. + c Brillouin and Rayleigh scattering; other light scattering - 77.22.Gm Dielectric loss and relaxation 相似文献
103.
Carlo Bonini Lucia Chiummiento Margherita De Bonis Maria Funicello Paolo Lupattelli 《Tetrahedron letters》2004,45(13):2797-2799
A stereoselective and efficient preparation of a thiophene containing intermediate 2 from ethyl 3-thienyl propenoate 4 as the core of new possible HIV protease inhibitors is described. The chiral intermediate has been successfully used for the preparation of the analog 1 of the potent HIV inhibitor nelfinavir. 相似文献
104.
Qin C Wang X Carlucci L Tong M Wang E Hu C Xu L 《Chemical communications (Cambridge, England)》2004,(16):1876-1877
The self-assembly based on 2D motifs with side arms leads to the formation of a new type of polythreaded network which exhibits a 2-fold interpenetrated 3D array if H-bonds are taken into account. 相似文献
105.
Braga D Maini L de Sanctis G Rubini K Grepioni F Chierotti MR Gobetto R 《Chemistry (Weinheim an der Bergstrasse, Germany)》2003,9(22):5538-5548
Mechanical mixing of solid dicarboxylic acids of variable chain length HOOC(CH(2))(n)COOH (n = 1-7) with solid 1,4-diazabicyclo[2.2.2]octane generates the corresponding salts or co-crystals of the formula [N(CH(2)CH(2))(3)N]-H-[OOC(CH(2))(n)COOH] (n=1-7). Preparation of the same systems from solution has been instrumental for a full characterization of the mechanochemical products by means of single-crystal and powder-diffraction X-ray analyses, as well as by solid-state NMR. The acid-base adducts, whether involving proton transfer from the COOH group to the N-acceptor, that is having ((-))O...H-N((+)) interactions, or the formation of neutral O-H...N hydrogen bonds, show a melting point alternation phenomenon analogous to that shown by the neutral carboxylic acids. The carbon chemical shift tensors of the COOH group obtained from the sideband intensity of low speed spinning NMR spectra provide a reliable criterion for assigning the protonation state of the adducts. 相似文献
106.
Fantuzzi G Pengo P Gomila R Ballester P Hunter CA Pasquato L Scrimin P 《Chemical communications (Cambridge, England)》2003,(8):1004-1005
N-Methylimidazole-functionalized gold nanoparticles behave as multivalent ligands for porphyrin arrays with an increase in binding strength of up to three order of magnitude with respect to a monovalent system. 相似文献
107.
108.
6-Ketocholestanol (KC), a steroid that differs from cholesterol mainly by the presence of a carbonyl group, forms pores inside a dioleoylphosphatidylcholine monolayer self-assembled on mercury by a mechanism similar to that of channel-forming peptides and proteins. The potential steps responsible for pore formation by KC molecules give rise to potentiostatic charge vs time curves whose sigmoidal shape and potential dependence can be quantitatively interpreted on the basis of a mechanism of nucleation and growth of KC clusters. Pore formation by KC allows the penetration of thallous ions across the otherwise impermeable phosphatidylcholine monolayer, while pore disruption taking place at more negative potentials causes a drop in thallous ion permeation. Pore disruption is also accounted for by a mechanism of nucleation and growth of holes inside the KC clusters. The kinetic model of nucleation and growth is general, and accounts quantitatively for the sigmoidal shape and potential dependence of the classical Hodgkin-Huxley voltage-clamp curves of potassium channels in squid giant axon,(1) using a minimum number of free parameters. 相似文献
109.
Salvatore Giuffrida Guglielmo G. Condorelli Lucia L. Costanzo Giorgio Ventimiglia Raffaella Lo Nigro Maria Favazza Enrico Votrico Corrado Bongiorno Ignazio L. Fragalà 《Journal of nanoparticle research》2007,9(4):611-619
Liquid Phase Photo-Deposition (LPPD) technique has been used to obtain both colloidal particles and thin films of metallic
and chloride nickel from solutions of only precursor Ni(acac)2 (acac=2,4-pentandionato). Metallic nickel was obtained from ethanol solutions by direct nickel(II) photoreduction at 254 nm
and by acetone sensitised reaction at 300 nm. In this latter process the rate was higher than in the first one. NiCl2 was formed from CCl4 solution by a solvent-initiated reaction. TEM analysis, performed on colloidal particles of nickel, showed that their dimensions
are in the range 2–4 nm. The films did not present carbon contamination and were characterized by AFM, XPS and GIXRD. Metallic
films consisted of particles of 20–40 nm that are the result of the aggregation of smaller crystallites (4–5 nm). Larger agglomerations
(around 200 nm) have been observed for NiCl2 films. 相似文献
110.
Andrea Pinto Paola Conti Lucia Tamborini Carlo De Micheli 《Tetrahedron: Asymmetry》2009,20(4):508-511
This report describes an efficient synthesis of the natural isomer of acivicin, which is the only one provided with a noteworthy biological activity. The present procedure allowed the synthesis of (+)-1 in just five steps with a 34% overall yield. Due to the easy separation of the two diastereomers and to the availability of the starting material at low cost, the present procedure can be scaled-up to gram quantities. 相似文献