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Spectroscopic properties of mono‐ and bis‐azopyrroles
Author(s) -
Jacquemin Denis
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23019
Subject(s) - density functional theory , ab initio , hybrid functional , nonlinear optical , absorption (acoustics) , computational chemistry , absorption spectroscopy , position (finance) , series (stratigraphy) , range (aeronautics) , chemistry , nonlinear system , basis (linear algebra) , chemical physics , molecular physics , materials science , physics , quantum mechanics , mathematics , optics , organic chemistry , paleontology , geometry , finance , economics , composite material , biology
We use density functional theory and time‐dependent density functional theory to evaluate the structure and electronic properties of a series of recently‐synthesized mono‐ and bi‐azopyrrole dyes. The selected ab initio approach relies on hybrid functionals, large basis sets and systematic modeling of solvent effects. For simulating the absorption spectra, three functionals are benchmarked (PBE0, BMK, and CAM‐B3LYP), and it turns out that these three hybrids are able to provide accurate theoretical estimates (average deviations ∼ 0.1 eV) of the longest wavelength of maximal absorption. New structures are proposed to minimize the transition energy and the impact of the relative position of donor and acceptor groups is discussed. The linear and nonlinear optical properties of the proposed dyes are investigated with a long‐range corrected approach. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012