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91.
Alessandro Gambaro Valerio Peruzzo Gualtiero Plazzogna Guiseppe Tagliavini 《Journal of organometallic chemistry》1980,197(1):45-50
Mixed allylbutyltin halides (CH2CHCH2)SnBu3-nCln (n = 0–3) have been prepared, and characterized by carbon-13 NMR spectroscopy. Their ability to bring about allylstannylation of ketones and aldehydes, to form organostannoxy compounds, Bu3-nSnClnOC(R′)(R″)CH2CHCH2, has been shown to increase on increasing the value of n, that is on increasing the acceptor ability of the tin centre. 相似文献
92.
Ganesh K. Mothukuri Sangram S. Kale Carl L. Stenbratt Alessandro Zorzi Jonathan Vesin Julien Bortoli Chapalay Kaycie Deyle Gerardo Turcatti Laura Cendron Alessandro Angelini Christian Heinis 《Chemical science》2020,11(30):7858
Macrocycles provide an attractive modality for drug development, but generating ligands for new targets is hampered by the limited availability of large macrocycle libraries. We have established a solution-phase macrocycle synthesis strategy in which three building blocks are coupled sequentially in efficient alkylation reactions that eliminate the need for product purification. We demonstrate the power of the approach by combinatorially reacting 15 bromoacetamide-activated tripeptides, 42 amines, and 6 bis-electrophile cyclization linkers to generate a 3780-compound library with minimal effort. Screening against thrombin yielded a potent and selective inhibitor (Ki = 4.2 ± 0.8 nM) that efficiently blocked blood coagulation in human plasma. Structure–activity relationship and X-ray crystallography analysis revealed that two of the three building blocks acted synergistically and underscored the importance of combinatorial screening in macrocycle development. The three-component library synthesis approach is general and offers a promising avenue to generate macrocycle ligands to other targets.Combination of three efficient chemical reactions allows for solution-phase synthesis of 3780 macrocycles and identification of potent thrombin inhibitor. 相似文献
93.
Giorgio Adembri Angela Maria Celli Alessandro Sega 《Journal of heterocyclic chemistry》1997,34(2):541-547
Tetraacetylethylene ( 1 ), and cis-diacetylethylene ( 4 ) reacted under mild conditions with 3-amino-2-butenoic acid methyl ester ( 6 ), benzene-1,2-diamine and naphthalene-2,3-diamine to give polysubstituted pyrroles, 2,3-disubstituted quinoxalines and 2,3-disubstituted benzo[g]quinoxalines respectively. Some aspects of the reactions mechanisms are discussed. 相似文献
94.
Alessandro Fortunelli Oriano Salvetti 《International journal of quantum chemistry》1993,47(2):135-144
A numerical integration scheme is presented for three-dimensional integrals occurring in electronic structure calculations, concentrating attention on the evaluation of the correlation energy through a density-functional expression. The scheme is based on the choice of density-based weight functions that naturally partition the space into “atomic” volumes (in which the integration is performed in terms of spherical coordinates) and “diatomic” volumes (in which the integration is performed in terms of confocal elliptical coordinates). Such a choice is justified on the basis of the analytical behavior of the integrand. The attainable accuracy and the required computational effort within the proposed scheme are discussed in detail in a test application on the C60 molecule in the symmetrical configuration. Finally, a comparison with previously proposed schemes is presented. © 1993 John Wiley & Sons, Inc. 相似文献
95.
Giorgia Ferrari Giorgia Foca Matteo Manfredini Daniela Manzini Andrea Marchetti Lorenzo Tassi Alessandro Ulrici 《Journal of solution chemistry》2003,32(2):93-116
The density of the 2-chloroethanol (CE) + 2-methoxyethanol (ME) + 1,2-dimethoxye- thane (DME) ternary mixtures has been measured at different temperatures ranging from –10 to 80°C, and over the entire composition range. The experimental data have been used to check the validity of some relationships accounting for the dependence of the density on temperature and composition domains. Starting from the primary data, some derived quantities, such as excess molar volumes V
E, partial molar volumes
and partial excess molar volumes
, have been obtained. In these mixtures, V
E is always positive for the [CE(1) + ME(2)] binaries, while it is generally negative at all other experimental conditions, showing the greatest deviations along the binary axes corresponding to the binary subsystems in the sequence [CE(1) + DME(2)] < [CE(1) + ME(2)] < [ME(1) + DME(2)]. The results are compared and discussed to in terms of changes in molecular association and structural effects in these solvent systems. 相似文献
96.
Alessandro Agneni 《Meccanica》1992,26(4):221-228
This paper deals with some aliasing effects in the time domain that can lead to unacceptable misestimations of modal parameters. When a frequency response function of a vibrating system is sampled and inverse Fourier transformed, the resulting impulse response is given by an infinite geometric series, the single term of which is the impulse response itself shifted in time. For this reason, some modal parameters, if estimated in the time domain, are biased; in particular, while the damping factor and the natural frequency are not influenced by the aliasing phenomenon, the magnitude and phase of the residue can be highly biased. Corrective terms are theoretically evaluated and their efficiency is shown in numerical simulations.
Sommario In questo articolo e' presentato un metodo per correggere gli errori che si compiono nella stima di alcuni parametri modali, quando essi vengono ricavati nel dominio del tempo. Infatti se la funzione di risposta in frequenza e' ottenuta con eccitazioni particolari—quali ad esempio lo pseudo-random, lo stepped-sine a passo costante o lo sweep in frequenza-la risposta impulsiva, ottenuta per mezzo dell'antitrasformata discreta di Fourier, risulta periodica, con periodo pari all'inverso della spaziatura tra le righe spettrali. Cio' comporta un errore nella stima dell'ampiezza e della fase del residuo, mentre nessuna conseguenza si ha sulla frequenza naturale e sul fattore di smorzamento. L'errore sulle stime risulta tanto piu' grande, quanto meno smorzata e' la risposta impulsiva all'interno dell'intervallo di osservazione.Partendo dall'inviluppo e dalla fase istantanea dei segnali complessi, ottenibili per mezzo della trasformata di Hilbert, si sono ricavati i termini correttivi sia per il modulo, che per la fase del residuo. La validita' delle correzioni e' mostrata con esempi numerici.相似文献
97.
Il contenuto di questo lavoro consiste nel mostrare che le fibrazioni dei near-field regolari di dimensionet+1 sul nucleo , quando , si ottengono da fibrazioni regolari con una operazione di scambio fra alcuni sistemi di matrici, che generalizza il procedimento di sostituzione di regoli con regoli opposti di quadriche rigate nel caso di dimensione due sul nucleo. 相似文献
98.
Silvia?Faranda Giorgia?Foca Andrea?Marchetti Lorenzo?TassiEmail author Alessandro?Ulrici Claudia?Zucchi 《Journal of solution chemistry》2004,33(10):1181-1197
Kinematic viscosities were measured for 2-butanone + 2-butanol binary liquid mixtures with a capillary Ubbelohde routine viscometer in the temperature range from 273.15 to 353.15 K at atmospheric pressure, and covering the whole miscibility field (0xi1). Experimental data have been correlated by means of different empirical or semiempirical relationships, such as =(T), =(xi), and =(T, xi). Viscosity deviations, , from ideal behavior are negative at all experimental conditions, confirming that structure breaking effects prevail in the liquids. Furthermore, the thermodynamics of viscous flow and excess Gibbs energy of activation of viscous flow, G*E, have been calculated. As an alternative and complementary approach to such investigations, the fluidity () of this binary system has been analyzed by the modified—Batschinski theory. The results are discussed in terms of the specific molecular interactions between the mixture components. 相似文献
99.
The compound bis(di-micro-ethoxo-bis(3,5-di-tert-butylsemiquinonato)dicopper(II)) has been synthesized and its structure was determined by single-crystal X-ray diffraction. The compound crystallizes in the monoclinic system, space group C2/c, with a = 37.736(8) A, b = 9.173(2) A, c = 23.270(5) A, beta = 122.24(3) degrees. The structure can be described as a Lewis adduct between two dinuclear [Cu(DBSQ)(C(2)H(5)O)](2) units (DBSQ = 3,5-di-tert-butyl-semiquinonato). The temperature dependence of the magnetic susceptibility was efficiently analyzed by a combined DFT/experimental approach, showing that a rather strong ferromagnetic interaction exists between the DBSQ(-) and the copper(II) ions modulated by an antiferromagnetic interaction between the two copper(II) ions of the dinuclear units. Weak antiferromagnetism between the two units in the unit cell was measured. 相似文献
100.
A new approach to the interpretation of residual dipolar couplings for the regular secondary structures of proteins is presented. This paper deals with the analysis of the steric and chiral requirements of protein secondary structures and establishes a quantitative correlation between structure periodicity and the experimental values of the backbone residual dipolar couplings. Building on the recent interpretation of the periodicity of residual dipolar couplings in alpha-helices (i.e., "dipolar waves"), a general parametric equation for fitting the residual dipolar couplings of any regular secondary structure is derived. This equation interprets the modulation of the residual dipolar couplings' periodicity in terms of the secondary structure orientation with respect to an arbitrary reference frame, laying the groundwork for using backbone residual dipolar couplings as a fast tool for determining protein folding by NMR spectroscopy. 相似文献