首页|Is charge-transfer excitation through a polyalkane single-bond chain an intramolecular charge-transfer?: EOM-CCSD and LC-BOP study

Is charge-transfer excitation through a polyalkane single-bond chain an intramolecular charge-transfer?: EOM-CCSD and LC-BOP study

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  • NSTL
  • Elsevier
We performed intra- and intermolecular charge-transfer (CT) excitation calculations of (a) H2N-(CH2-CH2)(n)-NO2 and (b) its equidistant H2N-H center dot center dot center dot H-NO2 using EOM-CCSD (n = 1 similar to 5) and time-dependent long-range corrected density functional theory (n = 1 similar to 10). The calculation results show that polyalkane [polyethylene oligomer] chain has almost no effect on CT excitation energy between donor and acceptor. That is, CT excitation energy through the polyalkane chain behaves closely to intermolecular CT excitation. Decomposition of the optical excitation energies of (a) and (b) into HOMO-LUMO gap and excitonic binding energy revealed that alkane chain does not affect HOMO-LUMO gaps, while conjugated polyene [polyethylene oligomer] chain medium reduces HOMO-LUMO gaps by delocalization.

Charge-transferRange separationLong-range correctionExciton binding energyKoopmans theoremCharge transfer through spaceCharge transfer through bondDENSITY-FUNCTIONAL THEORYTRANSFER STATESEXCITED-STATESEXCHANGEENERGIESELECTRONMODELAPPROXIMATIONSPECTROSCOPYORBITALS

Song, Jong-Won、Hirao, Kimihiko

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Daegu Univ

Kyoto Univ

2022

10.1016/j.cplett.2022.139563

Chemical Physics Letters

Chemical Physics Letters

EISCI
ISSN：0009-2614
年,卷(期)：2022.796
  • 49