Computational insight into the electronic structure and absorption spectra of lithium complexes of N-confused tetraphenylporphyrin.

Abstract

The present work is a theoretical investigation on lithium complexes of N-confused tetraphenylporphyrins (aka inverted) employing density functional theory (DFT) and time-dependent DFT, using the B3LYP, CAM-B3LYP, and M06-2X functionals in conjunction with the 6-31G(d,p) basis set. The purpose of the present study is to calculate the electronic structure… (More)
DOI: 10.1021/jp204298q

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