排序方式: 共有84条查询结果,搜索用时 0 毫秒
21.
Prof. Dr. Bikshandarkoil R. Srinivasan Santosh Y. Shetgaonkar PD Dr. Christian Näther 《无机化学与普通化学杂志》2011,637(1):130-136
The preparation, crystal structures, and thermal properties of [Ca(pyr)2(4‐nba)2]n ( 1 ) (pyr = pyrazole; 4‐nba = 4‐nitrobenzoate) {[Ca(H2O)2(3‐npth)] · H2O}n ( 2 ) (3‐npth = 3‐nitrophthalate), [Mg(H2O)5(3‐npth)] · 2H2O ( 3 ), and [Mg(H2O)4(2‐nba)2] ( 4 ) (2‐nba = 2‐nitrobenzoate) are reported. The anhydrous CaII compound 1 and the diaqua CaII‐3‐nitrophthalate monohydrate 2 are one‐dimensional coordination polymers containing a hexacoordinate CaII ion located on a center of inversion in 1 and a heptacoordinated CaII ion in 2 . In 1 , the 4‐nitrobenzoate moiety acts as a μ2‐bridging bidentate ligand, whereas the 3‐nitrophthalate anion exhibits a μ3‐bridging pentadentate coordination mode in 2 . The hexacoordinate MgII‐containing compounds 3 and 4 do not contain a [Mg(H2O)6]2+ unit and the central MgII ion is coordinated to at least one monodentate carboxylate unit namely the monodentate 3‐npth molecule in 3 and two trans monodentate 2‐nba molecules in 4 . Hydrogen bonding between the lattice water molecules results in the formation of a water dimer in 3 . A comparative study of 17 alkaline earth nitrocarboxylates is described. 相似文献
22.
Florian Kleemiss Erna K. Wieduwilt Dr. Emanuel Hupf Ming W. Shi Dr. Scott G. Stewart Prof. Dylan Jayatilaka Dr. Michael J. Turner Prof. Kunihisa Sugimoto Prof. Eiji Nishibori Prof. Dr. Tanja Schirmeister Dr. Thomas C. Schmidt Prof. Dr. Bernd Engels PD Dr. Simon Grabowsky 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(10):3407-3419
The crystal interaction density is generally assumed to be a suitable measure of the polarization of a low-molecular weight ligand inside an enzyme, but this approximation has seldomly been tested and has never been quantified before. In this study, we compare the crystal interaction density and the interaction electrostatic potential for a model compound of loxistatin acid (E64c) with those inside cathepsin B, in solution, and in vacuum. We apply QM/MM calculations and experimental quantum crystallography to show that the crystal interaction density is indeed very similar to the enzyme interaction density. Less than 0.1 e are shifted between these two environments in total. However, this difference has non-negligible consequences for derived properties. 相似文献
23.
Changes of the refractive index for homologous series of hydrocarbons are usually plotted versus the density. While there is a clear linear dependence for alkanes and alkenes, the linearity deteriorates for homologous series with functional groups involving heteroatoms. The slope can even become negative, e. g., for carboxylic acids. For gaining a deeper understanding and to establish a more general correlation, we reinvestigate the corresponding theories starting with the Newton-Laplace, Gladstone-Dale and the Lorentz-Lorenz rules. We revisit the concept of molar refractivity pioneered by Landolt and Brühl and show that it is closely connected with a twin of Beer's law. We conclude that the refractive index of homologues series should better be plotted versus the molar concentration of the main UV-chromophore, the C−H bond, which actually causes the refractive index changes. This new approach is not limited to alkanes and alkenes but holds for homologous series with functional groups including heteroatoms. 相似文献
24.
25.
26.
Zusammenfassung Es kann gezeigt werden, daß sich im Außenhandelsmodell vonMorgenstern/ Thompson gewisse Aussagen nicht unbedingt als Resultate aus dem vorgeschlagenen Axiomensystem ergeben. Werden diese Aussagen in das Axiomensystem aufgenommen, so bleibt das System unabhängig.
Summary In the Open Expanding Economy Model ofMorgenstern/Thompson it can be shown that some of the statements do not follow from the axioms. Adding these statements to the given system of axioms the new system is still independent.相似文献
27.
The review deals with a novel approach (MNEQT) to nonequilibrium thermodynamics (NEQT) that is based on the concept of internal equilibrium (IEQ) in an enlarged state space involving internal variables as additional state variables. The IEQ macrostates are unique in and have no memory just as EQ macrostates are in the EQ state space . The approach provides a clear strategy to identify the internal variables for any model through several examples. The MNEQT deals directly with system-intrinsic quantities, which are very useful as they fully describe irreversibility. Because of this, MNEQT solves a long-standing problem in NEQT of identifying a unique global temperature T of a system, thus fulfilling Planck’s dream of a global temperature for any system, even if it is not uniform such as when it is driven between two heat baths; T has the conventional interpretation of satisfying the Clausius statement that the exchange macroheatflows from hot to cold, and other sensible criteria expected of a temperature. The concept of the generalized macroheat converts the Clausius inequality for a system in a medium at temperature into the Clausius equality, which also covers macrostates with memory, and follows from the extensivity property. The equality also holds for a NEQ isolated system. The novel approach is extremely useful as it also works when no internal state variables are used to study nonunique macrostates in the EQ state space at the expense of explicit time dependence in the entropy that gives rise to memory effects. To show the usefulness of the novel approach, we give several examples such as irreversible Carnot cycle, friction and Brownian motion, the free expansion, etc. 相似文献
28.
29.
Gujrati MD Kumar NS Brown AS Captain B Wilson JN 《Langmuir : the ACS journal of surfaces and colloids》2011,27(11):6554-6558
Charge-transfer (CT) complexes composed of a π-electron-poor naphthalene diimide (NDI) derivative combined with a series of π-electron-rich donors were investigated. Solutions of the CT complexes are nonemissive; however, solid-state complexes and aqueous suspensions display emission that is dependent on the energy of the HOMO of the electron donor. Crystallographic analysis of a pyrene-NDI complex reveals columnar packing and a high degree of frontier molecular orbital (FMO) overlap that likely contributes to the observed optical properties. The fluorescent CT particles are utilized as imaging agents; additional luminescent CT complexes may be realized by considering FMO energies and topologies. 相似文献
30.