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Updated: Feb 18, 2026

Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds
Published on: October 18, 2018
Confirming the relationship between first hyperpolarizability and the bond length alternation coordinate for
Idney Brandão1, Leandro R Franco1, Tertius L Fonseca1
1Instituto de Física, Universidade Federal de Goiás, Campus Samambaia, 74690-900 Goiânia, GO, Brazil.
Abstract:
We investigated the first electronic hyperpolarizability of a typical merocyanine dye in several solvents in a wide range of dielectric constants. The equilibrium geometry of the molecule was obtained in each solvent by employing an optimization technique allied to atomistic simulations. The results confirm, for the first time with a realistic model of the molecular environment, the relationship between the first electronic hyperpolarizability (β) and the bond length alternation (BLA) coordinate, with a maximum value of β for intermediate positive BLA and a vanishing β when the BLA goes to zero.
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