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1.
Saracoglu N Talaz O Azizoglu A Watson WH Balci M 《The Journal of organic chemistry》2005,70(14):5403-5408
[reaction: see text] endo- and exo-2,3,4,7-tetrahydro-1H-1,4-methanobenzocycloheptene-7-carboxylic acid ethyl esters have been synthesized, and their Diels-Alder cycloaddition reactions with maleic anhydride, dimethyl acetylenedicarboxylate and singlet oxygen have been investigated. The X-ray analysis of four adducts indicated the pyramidalization of the central double bond. Density functional theory calculations on the isolated products and model compounds showed excellent agreement between the experimental and theoretical determined butterfly angles. Furthermore, it has been shown that a cyclopropyl group fused to [2.2.2] system decreases significantly the degree of the pyramidalization which is attributed to the steric interactions between the cyclopropyl group and ethano bridge of the norbornene systems. Due to the instability of the bicyclic endoperoxides, their X-ray analysis could not be carried out. DFT calculations on model compounds showed increased bending in the case of the product obtained by the addition of singlet oxygen to endo-2,3,4,7-tetrahydro-1H-1,4-methanobenzocycloheptene-7-carboxylic acid ethyl ester. 相似文献
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Oktay Sinanolu 《International journal of quantum chemistry》1989,36(5):545-552
Oxygen clusters of the equilateral ring types On and their negative ions O are studied by the recently developed pictorial-topological quantum chemistry method, VIF (valency interaction formulas), of this author. The species are found to be of high energy relative to separated oxygen atoms, the cause being evident from the VIF pictures. The odd n rings should be at local minima but are not likely to have observable negative ions. The even n rings have distortional instabilities, yet their negative ions are more likely to be observed as transients in beam experiments. 相似文献
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Uzun O Sanyal A Nakade H Thibault RJ Rotello VM 《Journal of the American Chemical Society》2004,126(45):14773-14777
Polystyrene functionalized with diamidopyridine (DAP) recognition units self-assembles in nonpolar media to form thermally reversible micrometer-scale spherical aggregates. The size and the thermal stability of these microspheres can be controlled by the molecular weight of the polymer. The addition of thymine-functionalized polymer to these self-assembled microspheres converted them into vesicular aggregates with a controlled size. The morphology change was reversible: the addition of DAP-functionalized polymer converted the vesicles back to microspheres. 相似文献
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Enhanced Responsivity of ZnSe‐Based Metal–Semiconductor–Metal Near‐Ultraviolet Photodetector via Impact Ionization (Phys. Status Solidi RRL 2/2018) 下载免费PDF全文
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The theory of upper and lower bounds is used in conjunction with the “varied-portions approach” (VPA ) of the “many-electron theory of atoms and molecules” (MET ). Upper and lower bounds equations are derived. It is recognized that if a very natural portion of the full variational expression is made stationary, according to (VPA ), a for of Löwdin's lower bound wave equation results. By using the bracketing theorem it is also possible to give lower bounds to the quantities arising from the (VPA ) of (MET ). This will be useful to study in the future the (MET ) pair correlations and to supplement the computational methods currently available with lower bound estimates as well. 相似文献