Intramolecular dimer radical anions of [3n]cyclophanes generated by gamma-ray irradiation in low-temperature glassy matrices showed an absorption band attributable to charge resonance around 936-1210 nm, from which the stabilization energy of the dimer radical anions were analyzed on the basis of pi-electron delocalization over two benzene rings and the damping factor (beta) was estimated to be...

Density functional theory (DFT) is often used to determine the electronic and geometric structures of molecules. While studying alkynyl radicals, we discovered that DFT exchange-correlation (XC) functionals containing less than ∼22% Hartree-Fock (HF) exchange led to qualitatively different structures than those predicted from ab initio HF and post-HF calculations or DFT XCs containing 25% or mo...

The van der Waals interfaces of molecular donor/acceptor or graphene-like two-dimensional (2D) semiconductors are central to concepts and emerging technologies of light-electricity interconversion. Examples include, among others, solar cells, photodetectors, and light emitting diodes. A salient feature in both types of van der Waals interfaces is the poorly screened Coulomb potential that can g...

A series of meso-meso, β-β, β-β triply linked linear, radial and square-type zinc(II) porphyrin arrays consist of the constituent porphyrin units and naphthalene junctions. To understand the unique nature of triply linked porphyrin arrays, numerous research activities have been focused on the electronic structures of the constituent porphyrin units. In this study, however, we have paid attentio...

The mathematical representation of chemical bonds in molecules is discussed. The molecule is viewed as a system of weakly interacting chemical bonds. The intrabond problems and the averaged electrostatic interbond interactions are handled at the . zeroth order, while the small interbond delocalization and dispersion effects are taken into account on the basis of the perturbation theory. A speci...

Interactions classified as intermolecular resonance assisted hydrogen bonds (RAHBs) are analyzed here. Hence the MP2/6-311++G(d,p) calculations for dimers of formic, acetic and pyrrole-2carboxylic acid (PCA) were performed. The similar calculations were carried out for formamide and its fluorine derivatives’ dimers as well as the tautomeric forms of the latter species. The Quantum theory of Ato...

Aromaticity is a property usually linked to the ground state of stable molecules. Although it is well-known that certain excited states are unquestionably aromatic, the aromaticity of excited states remains rather unexplored. To move one step forward in the comprehension of aromaticity in excited states, in this work we analyze the electron delocalization and aromaticity of a series of low-lyin...