ChemInform Abstract: New Layered Polyborates Cs2M2B10O17 (M: Na, K).

Abstract

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Spatially-Decomposed Free Energy of Solvation Based on the Endpoint Density-Functional Method

“…The indirect part ω λ e (ϵ) of the potential of mean force can also be defined in parallel to Eq. 6 as 35,42,44,47 ρ λ e (ϵ) = ρ 0 e (ϵ) exp ( − β {u λ (ϵ) + ω λ e (ϵ)}) (10) and Eq. 9 reduces to Δμ = ∫ dϵϵρ e (ϵ) − k B T ∫ dϵ ρ e (ϵ) − ρ 0 e (ϵ) − ρ e (ϵ) log ρ e (ϵ) ρ 0 e (ϵ)…”

“…To restore the spatial resolution at the lowest possible dimensionality, a mixed space-energy representation can be proposed by using the solute-solvent pair energy ϵ as a proxy for the solvent orientation relative to the solute and defining the instantaneous distribution as (13) in the mixed representation. The Kirkwood charging formula then reads as (14) and modifies further into 42…”

“…The dimension is at least 2 for the orientation, and grows for the intramolecular part with the number of intramolecular degrees of freedom in the solute and/or solvent molecule. Equations 8,12, and 20 are thus marginal distributions of Eq. 3 over coordinate sets with (largely) reduced dimension since many (usually infinite) orientational and intramolecular configurations are projected to a single value of ϵ.…”

“…The spatial decomposition was conducted to analyze the energetics and volumetrics of hydration [1][2][3][4] and was adopted to investigate the ion-pair contribution to the electrical conductivity and the solvation-shell contributions to dynamic and spectroscopic observables. [5][6][7][8][9][10][11][12][13][14][15][16] The spatially resolved energetics receives much attention recently in connection to ligand design for proteins. [17][18][19][20][21][22][23][24][25][26][27][28] The inhomogeneous solvation theory sets a basis for investigating the energy and entropy of water molecules at the biomolecular surface, and a practical strategy has been proposed to identify the locations of water that are to be displaced by ligands possibly with improved affinities.…”

Design of New Borates with Deep Ultraviolet Transparency Inspired by the Flexibility of Unusual Triple-Layered Frameworks

“…Recently, [BO 4– x F x ] ( x = 1, 2, 3) and corresponding layers were proven as DUV superior units and functional layers. − Accordingly, as promising DUV nonlinear optical crystals, a series of fluorooxoborates were discovered, such as AB 4 O 6 F (A = NH 4 , Na, Rb, Cs, K/Cs, Rb/Cs) − and MB 5 O 7 F 3 (M = Ca, Sr). − At the same time, multilayered borates become one object of attention. With regard to a double-layered framework, there are fewer borates in the ICSD, such as Cs 2 A 2 B 10 O 17 (A = Na, K, Tl), , La 2 CaB 10 O 19 , Na 11 B 21 O 36 X 2 (X = Cl, Br), and so on. When it comes to borates with a triple-layered configuration, there is a sharp decline in quantitative terms, and the FBBs turn into more complex than single-layered and double-layered frameworks.…”