1.
Chem Commun (Camb)
; 60(8): 1008-1011, 2024 Jan 23.
Article
in English
| MEDLINE
| ID: mdl-38168692
ABSTRACT
A new model, based on the presence of the excited state iminium ion (Ar = NH2+), is proposed to interpret the solvatochromic behavior of symmetric 1,5- and 1,8-diaminonaphtahelenes (DANs) in aprotic to protic media. The importance of using explicit solvent models during DFT calculations in protic solvents to find the proper excited structure for symmetric molecules is also highlighted.