TY - JOUR
T1 - Applicability of Mulliken's formula for photoinduced and intramolecular charge-transfer energies
AU - Petsalakis, Ioannis D.
AU - Theodorakopoulos, Giannoula
AU - Buchman, Omri
AU - Baer, Roi
N1 - Publisher Copyright: © 2015 Elsevier B.V. All rights reserved.
PY - 2015/4/1
Y1 - 2015/4/1
N2 - Abstract The applicability of Mulliken's theory for photoinduced as well as intramolecular charge-transfer states is examined for several systems of interest by comparing its predictions to TDDFT excitation energies, obtained using functionals appropriate for charge-transfer (CT) states. The results show that it is possible to estimate the energy of the CT state of a donor-acceptor pair on the basis of information on the separate donor and acceptor moieties, along with structural data, within 0.3 eV of TDDFT values. The novelty and usefulness of the proposed method lies mainly in PET applications where the TDDFT determination of the CT state is challenging.
AB - Abstract The applicability of Mulliken's theory for photoinduced as well as intramolecular charge-transfer states is examined for several systems of interest by comparing its predictions to TDDFT excitation energies, obtained using functionals appropriate for charge-transfer (CT) states. The results show that it is possible to estimate the energy of the CT state of a donor-acceptor pair on the basis of information on the separate donor and acceptor moieties, along with structural data, within 0.3 eV of TDDFT values. The novelty and usefulness of the proposed method lies mainly in PET applications where the TDDFT determination of the CT state is challenging.
UR - http://www.scopus.com/inward/record.url?scp=84924935826&partnerID=8YFLogxK
U2 - https://doi.org/10.1016/j.cplett.2015.02.040
DO - https://doi.org/10.1016/j.cplett.2015.02.040
M3 - مقالة
SN - 0009-2614
VL - 625
SP - 98
EP - 103
JO - Chemical Physics Letters
JF - Chemical Physics Letters
M1 - 32833
ER -