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A novel 1D chain-like coordination polymer, {[Pb(CDCA)2(DMF)] · DMF · 2H2O]} n (I) (HCDCA = chenodeoxycholic acid, DMF = dimethyl formamide), has been synthesized by hydrothermal method and characterized by single crystal X-ray diffraction, IR spectroscopy, and elemental analysis (CIF file CCDC no. 996098). X-ray diffraction analyses indicated that I displays distorted octahedral metal centers with secondary building units [Pb(CDCA)2(DMF)] bridged by a pair of μ2-COO?-bridges. In the crystal, interchain O-H?O hydrogen bonds are present and assemble the neighboring 1D chain into a (4,4) sql type three-dimensional (3D) supramolecular topological network. 相似文献
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Tuan-Anh Nguyen Øyvind Weiby Gregersen Ferdinand Männle Philippe Brachet 《Journal of Sol-Gel Science and Technology》2014,69(2):237-249
The substitution of fossil based packaging materials with materials from renewable sources is a topic of current interest. Polyhedral oligomeric silsesquioxanes with fatty acid moieties can have a renewable content of more than 90 % and are therefore called bio-POSS. In this study the bio-POSS octa-(ethyl erucamide) silsesquioxane was coated on a paperboard substrate as a liquid coating. The water resistance and the water vapour barrier properties of the paperboard were improved. Samples on which the bio-POSS coating layer was dried at 80 °C had a slightly higher water resistance and water vapour barrier than samples dried at room temperature. UV treatment of the coating layer had little effect. Solid state 1H-NMR of UV treated coatings showed no reaction of double bonds of bio-POSS in the coating layer. Multiple coating considerably enhanced the water resistance and water vapour barrier properties of the paperboard, due to an increase in the coating thickness and a reduction in number of pores on top coated surfaces. 相似文献
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D. Thao Nguyen Matthias Freitag Christian Gutheil Dr. Kai Sotthewes Dr. Bonnie J. Tyler Dr. Marcus Böckmann Mowpriya Das Friederike Schlüter Prof. Dr. Nikos L. Doltsinis Prof. Dr. Heinrich F. Arlinghaus Prof. Dr. Bart Jan Ravoo Prof. Dr. Frank Glorius 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(32):13754-13759
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Stephanie A. Grimmel Tiago Q. Teodoro Lucas Visscher 《International journal of quantum chemistry》2020,120(21):e26111
Frozen density embedding (FDE) theory is one of the major techniques aiming to bring modeling of extended chemical systems into the realm of high accuracy calculations. To improve its accuracy it is of interest to develop kinetic energy density functional approximations specifically for FDE applications. In the study reported here we focused on optimizing parameters of a generalized gradient approximation-like kinetic energy functional with the purpose of better describing electron excitation energies. We found that our optimized parametrizations, named excPBE and excPBE-3 (as these are derived from a Perdew-Burke-Ernzerhof-like parametrization), could not yield improvements over available functionals when applied on a test set of systems designed to probe solvatochromic shifts. Moreover, as several different functionals yielded very similar errors to the simple local-density approximation (LDA), it is questionable whether it is worthwhile to go beyond the LDA in this context. 相似文献