Dynamic effects on the nonlinear optical properties of donor acceptor stenhouse adducts: insights from combined MD + QM simulations
Angela Dellai, Carmelo Naim, Javier Cerezo, Giacomo Prampolini, Frédéric Castet
Abstract
) compared to DFT calculations considering solely equilibrium geometries, and greatly improves the agreement with experimental measurements. Furthermore, we show that the NLO responses of the NLO-active open form are correlated with the bond order alternation along the triene bridge connecting the donor and acceptor moieties, which is rationalized using simple essential state models.
Topics & Concepts
QM/MMMolecular dynamicsAdductNonlinear systemAcceptorChemistryNonlinear opticalComputational chemistryPhysicsOrganic chemistryCondensed matter physicsQuantum mechanicsNonlinear Optical Materials ResearchSpectroscopy and Quantum Chemical StudiesNonlinear Optical Materials Studies