Molecular dynamics simulation of NMR powder lineshapes of linear guests in structure I clathrate hydrates

We perform molecular dynamics simulations (up to 6 ns) for the structure I clathrate hydrates of linear molecules CS, CS(2), OCS, and C(2)H(2) in large cages at different temperatures in the stability range to determine the angular distribution and dynamics of the guests in the large cages. The long axes of linear guest molecules in the oblate large structure I clathrate hydrate cages are primarily confined near the equatorial plane of the cage rather than axial regions. This non-uniform spatial distribution leads to well-known anisotropic lineshapes in the solid-state NMR spectra of the guest species. We use the dynamic distribution of guest orientations in the cages during the MD simulations at different temperatures to predict the (13)C NMR powder lineshapes of the guests in the large cages. The length of the guests and intermolecular interactions of the guests in the water cages determine the angular distribution and the mobility of the guests in the sI large cages at different temperatures. At low temperatures the range of motion of the guests in the cages are limited and this is reflected in the skew of the predicted (13)C lineshapes. As the guest molecules reach the fast motion limit at higher temperatures, the lineshapes for CS, OCS, and C(2)H(2) are predicted to have the "standard" powder lineshapes of guest molecules.     

On isometries of euclidean planes

Journal of Geometry - In [1,5 ] the authors prove that any transformation of the euclidean plane,coordinatized by the real field, which preserves a single non-zero distance is necessarily an...     

Strong isospin violation andη−π mixing in |ΔS|=1 weak transition

We consider the effects ofη−π mixing on the violation of the |ΔI|=1/2 rule in |ΔS|=1 weak transitions. The processes considered are theK→2π,K→3π, Λ, Ξ and Λ hyperon decays.     

Positive integer solutions of certain diophantine equations

In this study, the diophantine equations \(x^2 -32B_nxy-32y^2 =\pm 32^{r}\), \(x^4 -32B_nxy-32y^2 =\pm 32^{r}\) and \(x^2 -32B_nxy-32y^4 =\pm 32^{r}\) are considered and determined when these equations have positive integer solutions. Moreover, all positive integer solutions of these diophantine equations in terms of balancing and Lucas-balancing numbers are also found out.     

New concepts in neutrosophic graphs with application

A neutrosophic set is a generalization of an intuitionistic fuzzy set. Neutrosophic models give more flexibility, precisions and compatibility to the system as compared to intuitionistic fuzzy models. In this research study, we apply the concept of neutrosophic sets to graphs and discuss certain concepts of single-valued neutrosophic graphs. We illustrate the concepts by several examples. We investigate some interesting properties. We describe an application of single-valued neutrosophic graph in decision making process. We also present the procedure of our proposed method as an algorithm.     

Construction and Spectral Topology on Hyperlattices

In this paper by considering the notion of hyperlattice, we introduce good and s-good hyperlattices, homomorphism of hyperlattices and s-reflexives. We give some examples of them and we study their structures. We show that there exists a hyperlattice L such that ${x \vee x = \{x\}}In this paper by considering the notion of hyperlattice, we introduce good and s-good hyperlattices, homomorphism of hyperlattices and s-reflexives. We give some examples of them and we study their structures. We show that there exists a hyperlattice L such that x úx = {x}{x \vee x = \{x\}} for all x ? L{x \in L} and there exist x, y ? L{x, y \in L} which card(x úy) 1 1{card(x \vee y) \ne 1}. Also, we define a topology on the set of prime ideals of a distributive hyperlattice L and we will call it S(L){{{\mathcal S}(L)}}, then we show that S(L){{{\mathcal S}(L)}} is a T ₀-space. At the end, we obtain that each complemented distributive hyperlattice is a T ₁-space.     

A condition on finitely generated soluble groups

In this note we show that if Gis a finitely generated soluble group, then every infinite subset of Gcontains two elements generating a nilpotent group of class at most kif and only if Gis finite by a group in which every two generator subgroup is nilpotent of class at most k.     

Chemistry of Diruthenium and Dirhodium Analogues of Pentaborane(9): Synthesis and Characterization of Metal N,S‐Heterocyclic Carbene and B‐Agostic Complexes

Building upon our earlier results on the synthesis of electron‐precise transition‐metal–boron complexes, we continue to investigate the reactivity of pentaborane(9) and tetraborane(10) analogues of ruthenium and rhodium towards thiazolyl and oxazolyl ligands. Thus, mild thermolysis of nido‐[(Cp*RuH)₂B₃H₇] ( 1 ) with 2‐mercaptobenzothiazole (2‐mbtz) and 2‐mercaptobenzoxazole (2‐mboz) led to the isolation of Cp*‐based (Cp*=η⁵‐C₅Me₅) borate complexes 5 a , b [Cp*RuBH₃L] ( 5 a : L=C₇H₄NS₂; 5 b : L=C₇H₄NOS)) and agostic complexes 7 a , b [Cp*RuBH₂(L)₂], ( 7 a : L=C₇H₄NS₂; 7 b : L=C₇H₄NOS). In a similar fashion, a rhodium analogue of pentaborane(9), nido‐[(Cp*Rh)₂B₃H₇] ( 2 ) yielded rhodaboratrane [Cp*RhBH(L)₂], 10 (L=C₇H₄NS₂). Interestingly, when the reaction was performed with an excess of 2‐mbtz, it led to the formation of the first structurally characterized N,S‐heterocyclic rhodium‐carbene complex [(Cp*Rh)(L₂)(1‐benzothiazol‐2‐ylidene)] ( 11 ) (L=C₇H₄NS₂). Furthermore, to evaluate the scope of this new route, we extended this chemistry towards the diruthenium analogue of tetraborane(10), arachno‐[(Cp*RuCO)₂B₂H₆] ( 3 ), in which the metal center possesses different ancillary ligands.