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981.
Giuseppe Bruno Francesco Nicol Archimede Rotondo Francesco Foti Francesco Risitano Giovanni Grassi 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(12):o879-o883
Conformational analyses and a structural comparison of the four spiro compounds 3‐bromo‐1,9‐diphenyl‐4‐p‐tolyl‐7‐oxa‐1,2,8‐triazaspiro[4.4]nona‐2,8‐dien‐6‐one, (I), C24H18BrN3O2, 3‐bromo‐4‐(4‐methoxyphenyl)‐1,9‐diphenyl‐7‐oxa‐1,2,8‐triazaspiro[4.4]nona‐2,8‐dien‐6‐one, (II), C24H18BrN3O3, 3‐bromo‐4‐(4‐chlorophenyl)‐1,7,9‐triphenyl‐1,2,7,8‐tetraazaspiro[4.4]nona‐2,8‐dien‐6‐one, (III), C29H20BrClN4O, and 3‐bromo‐1,7,9‐triphenyl‐4‐p‐tolyl‐1,2,7,8‐tetraazaspiro[4.4]nona‐2,8‐dien‐6‐one, (IV), C30H22.89Br1.11N4O, are presented. The molecular structures are rather similar, which is as expected since the compounds are all products of concerted 1,3‐dipolar attack on (Z)‐4‐arylidene oxazolone and pyrazolone derivatives. The observed conformations tend to favour extended π conjugation of the benzene rings and other π systems, as shown by a comparison of selected geometric parameters of the four structures. 相似文献
982.
983.
C. Badulescu M. Bornert J.-C. Dupré S. Equis M. Grédiac J. Molimard P. Picart R. Rotinat V. Valle 《Experimental Mechanics》2013,53(8):1357-1370
Optical full-field techniques have a great importance in modern experimental mechanics. Even if they are reasonably spread among the university laboratories, their diffusion in industrial companies remains very narrow for several reasons, especially a lack of metrological performance assessment. A full-field measurement can be characterized by its resolution, bias, measuring range, and by a specific quantity, the spatial resolution. The present paper proposes an original procedure to estimate in one single step the resolution, bias and spatial resolution for a given operator (decoding algorithms such as image correlation, low-pass filters, derivation tools …). This procedure is based on the construction of a particular multi-frequential field, and a Bode diagram representation of the results. This analysis is applied to various phase demodulating algorithms suited to estimate in-plane displacements. 相似文献
984.
Antonio Qualtieri Giovanni Morello Piernicola Spinicelli Maria T. Todaro Tiziana Stomeo Luigi Martiradonna Milena De Giorni Xavier Quélin Stéphanie Buil Alberto Bramati Jean P. Hermier Roberto Cingolani Massimo De Vittorio 《Superlattices and Microstructures》2010
Direct lithography of resist blends, embedding semiconductor colloidal nanocrystals (NCs) is an innovative way to achieve nanopositioning of NCs in quantum-confined optical resonators. In this work, we show a new appealing approach for the fabrication of single-photon sources operating at room temperature by localizing semiconductor colloidal NCs into vertical planar microcavities with lithographic techniques. 相似文献
985.
986.
A new synthesis of α-iodo carbonyl derivatives is described. They are obtained, in very high yields, through an original and efficient procedure, by reaction of enol silyl ethers with I2-PCC system. 相似文献
987.
This paper extends the solution, already presented to the trajectory planning problem of 2D free-flying manipulators, to 3D manipulators. It demonstrates it is possible to design a robotic arm with a special dynamic singularity (attitude singular configuration), thus permitting to determine and execute its trajectory without affecting the attitude of the spacecraft carrying it. This methodology provides an exact solution to trajectory planning problems that are usually dealt with by approximate algorithms based on the concept of Disturbance Map. After a theoretical introduction, some educational design examples are presented. 相似文献
988.
Dr. Luis M. Mateo Luca Sagresti Dr. Yusen Luo Prof. Dirk M. Guldi Prof. Tomas Torres Dr. Giuseppe Brancato Dr. Giovanni Bottari 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(64):16049-16055
Tetracyanobuta-1,3-diene (TCBD) is a powerful and versatile electron-acceptor moiety widely used for the preparation of electroactive conjugates. While many reports addressing its electron-accepting capability have appeared in the literature, significantly scarcer are those dealing with its chemical modification, a relevant topic which allows to broaden the chemical space of this interesting functional unit. Here, we report on the first example of a high-yielding cyano-Diels-Alder (CDA) reaction between TCBD, that is, where a nitrile group acts as a dienophile, and an anthryl moiety, that is, acting as a diene. The resulting anthryl-fused-TCBD derivative, which structure was unambiguously identified by X-ray diffraction, shows high thermal stability, remarkable electron-accepting capability, and interesting electronic ground- and excited-state features, as characterized by a thorough theoretical, electrochemical, and photophysical investigation. Moreover, a detailed kinetic analysis of the intramolecular CDA reaction transforming the anthryl-TCBD-based reactant into the anthryl-fused-TCBD product was carried out at different temperatures. 相似文献
989.
990.
Francesco Aquilante Luca De Vico Nicolas Ferr Giovanni Ghigo Per‐ke Malmqvist Pavel Neogrdy Thomas Bondo Pedersen Michal Pitok Markus Reiher Bjrn O. Roos Luis Serrano‐Andrs Miroslav Urban Valera Veryazov Roland Lindh 《Journal of computational chemistry》2010,31(1):224-247
Some of the new unique features of the MOLCAS quantum chemistry package version 7 are presented in this report. In particular, the Cholesky decomposition method applied to some quantum chemical methods is described. This approach is used both in the context of a straight forward approximation of the two‐electron integrals and in the generation of so‐called auxiliary basis sets. The article describes how the method is implemented for most known wave functions models: self‐consistent field, density functional theory, 2nd order perturbation theory, complete‐active space self‐consistent field multiconfigurational reference 2nd order perturbation theory, and coupled‐cluster methods. The report further elaborates on the implementation of a restricted‐active space self‐consistent field reference function in conjunction with 2nd order perturbation theory. The average atomic natural orbital basis for relativistic calculations, covering the whole periodic table, are described and associated unique properties are demonstrated. Furthermore, the use of the arbitrary order Douglas‐Kroll‐Hess transformation for one‐component relativistic calculations and its implementation are discussed. This section especially focuses on the implementation of the so‐called picture‐change‐free atomic orbital property integrals. Moreover, the ElectroStatic Potential Fitted scheme, a version of a quantum mechanics/molecular mechanics hybrid method implemented in MOLCAS, is described and discussed. Finally, the report discusses the use of the MOLCAS package for advanced studies of photo chemical phenomena and the usefulness of the algorithms for constrained geometry optimization in MOLCAS in association with such studies. © 2009 Wiley Periodicals, Inc. J Comput Chem 2010 相似文献