A two-state description of (hyper) polarizabilities of push-pull molecules based on a two-form model

Excited state molecular dynamics simulations of nonlinear push–pull chromophores

“…1. The ground and charge-transfer (CT) excited states are defined as linear combinations of these two basis states [3][4][5]. For the systems considered in this work, the ground and CT states are predominantly composed of the neutral and zwitterionic states, respectively.…”

“…The optical properties of push-pull chromophores exhibit a strong dependence on solvation www.elsevier.com/locate/cplett [3][4][5][6][7][8][9]. According to the two-state model, the zwitterionic character of the ground state should increase as solvent polarity increases, making the basis state compositions of both eigenstates more alike.…”

Development of Conductive Organic Molecular Assemblies: Organic Metals, Superconductors, and Exotic Functional Materials

“…The structural information has provided valuable aspects in connection with the reaction process, molecular and solid-state properties, and ionicity () of the D-%-A solids. 939,949,[963][964][965] Although the ionicity of the intermolecular CT compounds has been quantitatively discussed in the description of electronic properties 155,164,184 and phase transitions (Peierls, Mott, charge order, neutral-ionic) 178,208,966 of organic (super)-conductors, not so many quantitative experiments concerning functionality vs have been done for the intramolecular CT compounds except for a few cases, [946][947][948] Here, we present an evaluation of the intramolecular CT degree from the solvatochromic shift, and the crystal and molecular structures of D-%-A compounds I n -3CNQ-R (n: alkyl chain C n H 2nþ1 attached to indoline (I) moiety, R: substituents attached to 3CNQ moiety, see Fig. 134) prepared by the Storkenamine type reaction between I and TCNQ derivatives (R-TCNQ), and discuss the relation between the ionicity and the calculated molecular polarizability () and hyperpolarizability ( and ).…”

Enhanced Two‐Photon Absorption of Organic Chromophores: Theoretical and Experimental Assessments

“…[146][147][148][149] Since only a few electronic transitions often predominate in the nonlinear resonant spectra of organic molecules, effective few-state models have become very popular for rational molecular design of NLO-phores. [90,103,127,[150][151][152][153][154][155][156][157][158][159][160] For branched structures, the Frenkel exciton model has been shown to provide a valuable qualitative tool to connect the photophysical properties of branched chromophores to those of their corresponding monomeric counterpart. [113,120,[161][162][163] Theoretical limits for TPA activities have also been explored as well.…”