Tuning Nonlinear Optical and Optoelectronic Properties of Vinyl Coupled Triazene Chromophores: A Density Functional Theory and Time-Dependent Density Functional Theory Investigation

R. Vijay Solomon, P. Veerapandian, S. Angeline Vedha, P. Venuvanalingam
  • The Journal of Physical Chemistry A, May 2012, American Chemical Society (ACS)
  • DOI: 10.1021/jp302276w

First report on tuning triazene chromophores using DFT/TDDFT methods

What is it about?

How DFT calculations help to understand the electronic structure of triazene chromophores. This will give an idea on the push-pull nature of these molecules.

Why is it important?

Important DFT based Frontier Molecular Orbitals, NLO, NBO methods profitably used to study the electronic structures of Organic molecules.

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