Unravelling the solvent polarity effect on the excited state intramolecular proton transfer mechanism of the 1- and 2-salicylideneanthrylamine. A TD-DFT case study

Abstract

TD-DFT has been used to investigate the relaxation pathways of 1- and 2-salicylideneanthrylamine in different solvent environments.

Design and Development of Axially Chiral Bis(naphthofuran) Luminogens as Fluorescent Probes for Cell Imaging

“…However, the bathochromic shift of the absorption maximum displayed by S2 in non‐polar solvent can be attributed to probe–probe interactions. The extended conjugation and skew arrangement of the aromatic systems seem to be influenced by the peri hydrogen atoms of the naphthalene ring, causing such abnormal behaviour [42] …”

“…The extended conjugation and skew arrangemento ft he aromatic systems seem to be influenced by the peri hydrogen atoms of the naphthalene ring, causing such abnormal behaviour. [42] Cyclic voltammetry and DFT calculations Cyclic voltammetry and DFT calculations were performed to evaluatet he electrochemical properties of the fluorophores S1-S4 and the parameters obtained are presentedi nF igures 6 and 7, respectively.T he redox potentials of S1, S2, S3 and S4, which correspond to their HOMO energy levels,w ere determined to be À6. 45 To better comprehend the electronic transitions as well as to evaluatet he theoretical bandgaps of the fluorophores S1--S4, DFT calculations were performeda tt he DFT/B3LYP level of theory using the Gaussian 09 suite of programs.…”

Exploring the possibilities of double proton transfer in hydrazides: A theoretical approach

“…CAM‐B3LYP functionals for excited state calculations are known to reproduce experimental values with greater accuracy. Further, owing to the presence of a long‐range correction scheme present in CAM‐B3LYP, excited state dynamics can be predicted accurately to a greater extent than B3LYP . The self‐consistent field (SCF) convergence thresholds pertaining to energy minimizations for both S0 and S1 state optimizations were set to 10 −6 .…”

“…Further, owing to the presence of a long-range correction scheme present in CAM-B3LYP, excited state dynamics can be predicted accurately to a greater extent than B3LYP. [39][40][41][42][43][44] The selfconsistent field (SCF) convergence thresholds pertaining to energy minimizations for both S0 and S1 state optimizations were set to 10 −6 . The effect of solvent on the energy parameters of the system was studied by using selfconsistent reaction field based on polarizable continuum model (PCM) [45] using the integral equation formalism variant (IEFPCM).…”

Modern Theoretical Approaches to Modeling the Excited-State Intramolecular Proton Transfer: An Overview

“…The second widely applied family of electronic structure methods for ESIPT investigations is time-dependent density functional theory (TD-DFT [ 70 ]), in its original design and within the Tamm–Dancoff approximation (TDA-DFT [ 71 ]). Abundant ESIPT studies at this level of theory [ 33 , 40 , 46 , 48 , 72 , 73 ] take advantage of the favorable scaling of DFT with the system size. At the same time, due to known difficulties of TD-DFT with the description of charge-transfer states, and more recent findings on its troubles with the proper determination of state orders in inverted singlet/triplet systems [ 74 , 75 ], the choice of the exchange-correlation functional and method validation usually need to be carefully conducted before meaningful conclusions can be formulated [ 36 , 59 , 76 ].…”