We apply the frozen density embedding method, using a full relaxation of embedded densities through a freeze-and-thaw procedure, to study the electronic structure of several benchmark ground-state charge-transfer complexes, in order to assess the merits and limitations of the approach for this class of systems. The calculations are performed using both semilocal and hybrid exchange-correlation ...

By combining the organometallic cyanides L n M-CN [L n M = Cp(dppe)Fe, Cp(dppe)Ru, Cp(PPh 3 ) 2 Ru] with FeCl 3 the dinuclear complexes L n M-CN-FeCl 3 were obtained. Structure determinations have revealed configurations close to linear arrays Fe-C-N-Fe and Ru-CN-Fe. From the n(CN) band positions in their IR spectra it can be concluded that FeCl 3 is a very strong electron acceptor. Accordingly...

Introduction: Nanotechnology has great potential for creating a new generation of multifunctional hybrid bio-inorganic assemblies that are capable of enhancing Navy capabilities and DoD battle systems in general. The unique properties of luminescent quantum dots (QDs) have made them an integral building block in this burgeoning field.1 In addition to their well known size-dependent emission spe...

Poly(3-hexylthiophene) (P3HT) matrix has been chemically doped (redox doping) by ferric chloride (FeCl3) with different molar concentrations to get P3HT–FeCl3 charge-transfer complexes. The effect of redox doping on photo-physical, structural, and morphological properties and dc electrical conductivity of P3HT matrices has been examined. The dc conductivity has been measured on films of pristin...

A series of Ir(III)-based heteroleptic complexes with phenylpyridine (ppy) and 2-(5-phenyl-4H-[1,2,4]triazol-3-yl)-pyridine (ptpy) derivatives as coordinating ligands has been characterized by a number of experimental and theoretical techniques. Density functional theory (DFT) calculations were able to reproduce and rationalize the experimental redox and excited-states properties of the Ir comp...

In the search for light and flexible nanoferronics, significant research effort is geared toward discovering the coexisting magnetic and electric orders in crystalline charge-transfer complexes. We report the first example of multiferroicity in centimeter-sized crystalline polymeric charge-transfer superstructures that grow at the liquid-air interface and are controlled by the regioregularity o...

This communication suggests a new approach expanding the range of important analytes becoming available for Raman scattering enhancement due to entrapping them into charge-transfer complexes immobilized onto nanostructured substrates.

A phase transition in an organic charge-transfer complex, which originates from the neutral-ionic valence instability, can be tuned toward zero kelvin with use of external pressure or chemical modification as a control parameter. The phase diagram and observed dielectric behaviors are typical of quantum paraelectricity, yet this zero-kelvin transition point namely, the quantum critical point, a...

In any physicochemical process in liquids, the dynamical response of the solvent to the solutes out of equilibrium plays a crucial role in the rates and products: the solvent molecules react to the changes in volume and electron density of the solutes to minimize the free energy of the solution, thus modulating the activation barriers and stabilizing (or destabilizing) intermediate states. In c...