TY - JOUR
T1 - Intramolecular charge transfer model in fluorescence processes
AU - Piedras, Alejandro
AU - Gómez, Badhin
AU - Carmona-Espíndola, Javier
AU - Arroyo, Rubén
AU - Gázquez, José L.
N1 - Publisher Copyright:
© 2016, Springer-Verlag Berlin Heidelberg.
PY - 2016/10/1
Y1 - 2016/10/1
N2 - The absorption–emission processes that characterize the fluorescent phenomena are analyzed by assuming that the changes in the ground state electronic density, when the system is promoted to the first excited state, and that the changes in the first excited state electronic density, when the system decays to a ground state with a distorted geometry, can be interpreted as intramolecular charge transfer processes. Thus, it is shown that in this context the hardness is the property that describes the absorption and the emission energies. Additionally, it is indicated that the substituent effects on the oscillator strengths may be described through the frontier molecular orbital condensed Fukui functions for the charge donating process.
AB - The absorption–emission processes that characterize the fluorescent phenomena are analyzed by assuming that the changes in the ground state electronic density, when the system is promoted to the first excited state, and that the changes in the first excited state electronic density, when the system decays to a ground state with a distorted geometry, can be interpreted as intramolecular charge transfer processes. Thus, it is shown that in this context the hardness is the property that describes the absorption and the emission energies. Additionally, it is indicated that the substituent effects on the oscillator strengths may be described through the frontier molecular orbital condensed Fukui functions for the charge donating process.
KW - Absorption energy
KW - Dual descriptor
KW - Emission energy
KW - Fluorescence intensity
KW - Fluorescence wavelength
KW - Fukui function
KW - Hardness
KW - Oscillator strengths
KW - Time-dependent density functional theory
UR - http://www.scopus.com/inward/record.url?scp=84988603317&partnerID=8YFLogxK
U2 - 10.1007/s00214-016-1997-3
DO - 10.1007/s00214-016-1997-3
M3 - Article
AN - SCOPUS:84988603317
SN - 1432-881X
VL - 135
JO - Theoretical Chemistry Accounts
JF - Theoretical Chemistry Accounts
IS - 10
M1 - 243
ER -