Predicting retro-Brook reaction success or failure with simple MM2-Hückel models enables streamlined strategies towards previously inaccessible functionalized aryne and bisaryne precursors.

The energy of a graph G as chemical concept leading to HMO theory was introduced by Hückel in 1931 and developed into mathematical interpretation many years later when Gutman 1978 gave his famous definition the sum absolute values eigenvalues adjacency matrix G. One general requirements for any topological index is that similar molecules have close TI values, which called smoothness. To explore...

The model under consideration is a semi-infinite two-dimensional two-component plasma (Coulomb gas), stable against bulk collapse for the dimensionless coupling constant β < 2, in contact with a dielectric wall of dielectric constant = 0. The model is mapped onto an integrable sine-Gordon theory with a “free” Neumann boundary condition. Using recent results on a reflection relationship between ...

We study the effect of intersegment interactions on the effective bending and stretching moduli of a semiflexible polymer chain with a finite stretching modulus. For an interaction potential of a screened Debye-Hückel type renormalization of the stretching modulus is derived on the same level of approximation as the celebrated Odijk-Skolnick-Fixman result for the bending modulus. The presence o...

The name Ising has come to stand not only for a specific model, but for an entire universality class arguably the most important such class in the theory of critical phenomena. I review several examples, both in and out of equilibrium, in which Ising universality appears or is pertinent. The “Ornstein-Zernike” connection concerns a thermodynamically self-consistent closure of the eponymous rela...

– We present a theory which accounts for the increase in interfacial tension of water due to the presence of 1:1 electrolyte. The agreement between the theory and experiment is excellent, extending all the way to relatively high salt concentrations of 1 M. For low concentrations of electrolyte the theory reduces to the Onsager-Samaras limiting law. Contrary to surfactant solutions, aqueous elec...

INTRODUCTION The idea of Möbius aromaticity was first proposed by Heilbronner in 1964. He postulated that a molecule could gain Möbius aromatic stabilization if the nuclear framework were twisted so the porbitals composing the π-system would contain an odd number of nodes. To introduce a node in the orbitals, Heilbronner theorized that a series of p-orbitals could itself be twisted by contortin...

In this paper an alternative model allowing the extension of the Debye-Hückel Theory (DHT) considering time dependence explicitly is presented. From the Electro-Quasistatic approach (EQS) introduced in earlier studies time dependent potentials are suitable to describe several phenomena especially conducting media as well as the behaviour of charged particles (ions) in electrolytes. This leads t...

A new theoretical model based on the local composition concept (TNRF-mNRTL model) was proposed to express the short-range contribution of the excess Gibbs energy for the solutions containing polymer and electrolyte. This contribution of interaction along with the long-range contribution of interaction (Pitzer-Debye-Hückel equation), configurational entropy of mixing (Flory-Huggins relation)...