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.
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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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This page is a summary of: Tuning Nonlinear Optical and Optoelectronic Properties of Vinyl Coupled Triazene Chromophores: A Density Functional Theory and Time-Dependent Density Functional Theory Investigation, The Journal of Physical Chemistry A, April 2012, American Chemical Society (ACS),
DOI: 10.1021/jp302276w.
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