TY - JOUR
T1 - Investigating Spectral Red Shift Mechanism of Fluorescent Chromophores Using Time-Dependent Density Functional Theory
AU - Zhao , Pei-Li
AU - Lou , Huan
AU - Xu , Jing-Bin
AU - Song , Jian
JO - Journal of Atomic and Molecular Sciences
VL - 3
SP - 206
EP - 214
PY - 2015
DA - 2015/06
SN - 6
DO - http://doi.org/10.4208/jams.072015.082315a
UR - https://global-sci.org/intro/article_detail/jams/8249.html
KW - Fluorescent protein, spectral red shift, TDDFT, Intramolecular Charge Transfer.
AB - <p style="text-align: justify;">Several fluorescent protein fluorophores with regular substitution were investigated
in gas phase using TDDFT with long range corrected functional. Absorption
and emission of both neutral and anionic chromophore states were calculated.
The spectral shift amplitudes of calculation are in good agreement with experiment.
The further intramolecular charge transfer process analysis show that conjugated area,
charge transfer number/distance and transfer efficiency can affect spectral shift. Specially,
the &quot;N&quot; atom with lone pair electrons of conjugated ring has an important influence
on charge transfer process, and the conjugated length between hydroxyl and
bridge bond only impact the anionic spectral shift. Our results about fluorescent chromophore
spectral red shift mechanism do provide positive clues on new experimental
far-red fluorescent protein designing.</p>