Calculation of the HOMA model parameters for the carbon–boron bond

An extension of the harmonic oscillator model of aromaticity (HOMA) model to systems with carbon–boron bonds is presented. Model parameters were estimated using experimental and theoretical bond lengths. It is shown that both approaches produce very similar HOMA models. In the second part of the article, the aromaticity levels of several model compounds containing carbon–boron bonds are calculated using the previously obtained parameters. The results of these calculations are compared with those provided by other aromaticity indices. The aromaticity of boron-containing compounds is also compared with the aromaticity of analogous compounds containing carbon and nitrogen.     

Call for Papers: GRC, CADD, and statistics, and all that

Molecular modeling and the art of computer-aided drug discovery seldom make much use of statistics, despite being fields that can not calculate important properties with great reliability. The 2013 CADD Gordon conference intends to examine what prevents a more effective use of statistics in routine modeling and to raise consciousness as to what is possible. Practical methods will be discussed, deeper issues in applying standard approaches addressed and research on successes and failures in other disciplines presented by invited experts.     

[1,3‐Bis(2,6‐diisopropylphenyl)imidazol‐2‐ylidene]chloridogold(I)

The molecule of the title compound, [AuCl(C₂₇H₃₆N₂)], which belongs to a class of potentially catalytically active N‐heterocyclic carbene complexes, has crystallographic C₂ symmetry and approximate C_2v symmetry. The structure is isostructural with the Cu^I and Ag^I analogues. A previous report of the structure of the title compound as its toluene solvate [Fructos et al. (2005). Angew. Chem. Int. Ed. 44 , 5284–5288] has inaccurate geometry for the complex molecule as a consequence of probable incorrect refinement in the space group Cc, instead of C2/c [Marsh (2009). Acta Cryst. B 65 , 782–783]. The Au—C bond length of 1.998 (4) Å in the title compound is more consistent with the mean distance of 1.979 (14) Å found in 52 other reported [AuCl(carbene)] complexes than with the shorter distance of 1.942 (3) Å given for the refinement in the space group Cc for the toluene solvate and the value of 1.939 Å obtained from the recalculation of that structure in C2/c.     

Study of Heat Transport in Bénard-Darcy Convection with g-Jitter and Thermo-Mechanical Anisotropy in Variable Viscosity Liquids

The effects of temperature-dependent viscosity, gravity modulation and thermo-mechanical anisotropies on heat transport in a low-porosity medium are studied using the Ginzburg–Landau model. The effect of gravity modulation is to decrease the Nusselt number, Nu and variable viscosity leads to increase in Nu. The thermo-mechanical anisotropies have opposite effect on Nu with thermal anisotropy decreasing the heat transport.     

The Critical Fugacity for Surface Adsorption of Self-Avoiding Walks on the Honeycomb Lattice is {1+\sqrt{2}}

In 2010, Duminil-Copin and Smirnov proved a long-standing conjecture of Nienhuis, made in 1982, that the growth constant of self-avoiding walks on the hexagonal (a.k.a. honeycomb) lattice is ${\mu=\sqrt{2+\sqrt{2}}}$ . A key identity used in that proof was later generalised by Smirnov so as to apply to a general O(n) loop model with ${n\in [-2,2]}$ (the case n = 0 corresponding to self-avoiding walks). We modify this model by restricting to a half-plane and introducing a surface fugacity y associated with boundary sites (also called surface sites), and obtain a generalisation of Smirnov’s identity. The critical value of the surface fugacity was conjectured by Batchelor and Yung in 1995 to be ${y_{\rm c}=1+2/\sqrt{2-n}}$ . This value plays a crucial role in our generalized identity, just as the value of the growth constant did in Smirnov’s identity. For the case n = 0, corresponding to self-avoiding walks interacting with a surface, we prove the conjectured value of the critical surface fugacity. A crucial part of the proof involves demonstrating that the generating function of self-avoiding bridges of height T, taken at its critical point 1/μ, tends to 0 as T increases, as predicted from SLE theory.