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41.
We present a combined Monte‐Carlo/molecular dynamics study of a Cu0.327Ni0.673 alloy system. On the basis of nearest‐neighbor coordination number analyses atomic clustering and phase segregation is explored. Along this line, free energy profiles are calculated and separated into entropic and energetic contributions. The competition of both terms was found in accordance to the experimental phase diagrams (phase separation of the solid solution below about 600 Kelvin). Two independent simulation runs were performed. At 1000 Kelvin the observed configurations correspond to solid solutions exhibiting a weak tendency to cluster atoms of identical species. At room temperature the energetic favoring of atomic separation is clearly dominant and leads to the formation of Ni‐rich and Cu‐rich domains. The latter are separated by interfacial regions whose width ranges from 0.5 to 1 nanometers. 相似文献
42.
Reaction of iron(II) thiocyanate with 4,4‐bipyridine (bipy) in methanol leads to the formation of three new solvates of different composition depending on the reaction conditions: At room temperature two new ligand‐rich 1:2 (1:2 = ratio between metal and N‐donor ligand) polymorphic forms [Fe(NCS)2(bipy)2 · 2MeOH]n ( 1I ) and [Fe(NCS)2(bipy)(MeOH)2 · (bipy)]n ( 1II ) are obtained, whereas solvothermal conditions leads to the formation of the new ligand‐deficient 1:1 compound [{Fe(NCS)2(bipy)(MeOH)}2]n ( 2 ). All crystal structures were determined by X‐ray single crystal structure analysis. In the crystal structure of modification 1I the metal atoms are coordinated by four bridging bipy ligands, which connect them into layers. The methanol molecules occupy voids in the structure. Compared to 1I in modification 1II the crystal structure contains of linear Fe–bipy–Fe chains, which are further connected by hydrogen bonds between coordinating MeOH and noncoordinated bipy ligands into layers. The ligand‐deficient 1:1 compound 2 shows a completely different coordination topology with linear Fe–bipy–Fe chains, which are connected by coordinating methanol molecules into double‐chains. In all compounds the thiocyanato anions are terminal N‐bonded to the metal atoms. Investigation of the thermal behavior of compound 1I shows a two‐step decomposition, in which ligand‐deficient intermediates are formed. Magnetic measurements on 1I reveal Curie–Weiss paramagnetism with increasing antiferromagnetic interactions on cooling. 相似文献
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44.
Kumari H Kline SR Schuster NJ Atwood JL 《Chemical communications (Cambridge, England)》2011,47(45):12298-12300
The stability of copper-seamed C-alkylpyrogallol[4]arene hexamers with varying chain lengths in solution has been studied using small-angle neutron scattering (SANS). The progression in diameter of spherical capsules with increasing alkyl chain lengths of copper-seamed hexamers in solution suggests both robustness as well as a close correlation between the solid phase and solution phase structures. 相似文献
45.
Tian J Ma S Thallapally PK Fowler D McGrail BP Atwood JL 《Chemical communications (Cambridge, England)》2011,47(27):7626-7628
Cucurbit[7]uril (CB[7]), in its amorphous solid state, shows one of the highest CO(2) sorption capacities among known organic porous materials at 298 K and 0.1 and 1 bar. In addition to the highest CO(2) capacity, CB[7] also shows remarkable selectivity of CO(2) over N(2) and CH(4). These properties, along with the existence of readily available precursors, indicate amorphous CB[7] might find applications in recycling CO(2) particularly considering the easy synthesis and potentially low manufacturing costs. 相似文献
46.
Tian J Thallapally P Liu J Exarhos GJ Atwood JL 《Chemical communications (Cambridge, England)》2011,47(2):701-703
A well-known organic host, tris-o-phenylenedioxycyclotriphosphazene, exists in two polymorphic guest-free forms: the thermodynamic nonporous high-density phase and the kinetic nanoporous low-density phase. Simple pressurization of the high density phase with CO(2) brings a solid-state transformation to the low density phase, resulting in significant expansion of the crystal volume by 23%. 相似文献
47.
Martin AD Boulos RA Iyer KS Sobolev AN Bond CS Atwood JL Dalgarno SJ Raston CL 《Chemical communications (Cambridge, England)》2011,47(35):9882-9884
Hirshfeld surface analysis of the 'ordered' inner phase of the molecular capsule complex, [(chloroform)(6)@C-n-butylpyrogallol[4]arene)(6)], provides insight into the intermolecular contacts and orientation of the solvent molecules. Molecular simulations show that adding two or three hydrogen molecules to the six solvent molecules is energetically favoured, and this correlates with NMR studies. 相似文献
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50.
Hongming Zhang C. Mitchell Means N. Carlene Means Jerry L. Atwood 《Journal of chemical crystallography》1985,15(5):445-452
The title compound was prepared by the addition of A1Me3 to a suspension of 18-crown-6 inp-xylene. The large, colorless, air-sensitive crystals belong to the monoclinic space group P21/n witha=14.822(6),b=7.894(4),c=18.805(6) Å,=105.40(4)°, andD
calc=1.03 g cm–3 forZ=2. The finalR value based on 1758 observed reflections is 0.043. The molecule lies on a crystallographic inversion center and exhibits four strong Al-O bonds. The two independent Al-O distances are 1.978(3) and 2.000(3) Å. The oxygen atoms deviate from the mean plane of the crown, alternating above and below, by 0.13, 0.15, and 0.20 Å, respectively. Thep-xylene molecule is also positioned about a center of inversion. 相似文献