Solvent effect on excited states of merocyanines: A theoretical study using the RISM-SCF method

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Abstract

The solvent effect on the excited states of streptopolymethinemerocyanine (SPMC) was investigated using the RISM-SCF method. The magnitudes of the shifts in both the π-π* and n-π* excitation energies caused by solvation were water > methanol > acetonitrile. The analysis of the solvation structure showed that the difference in the interactions between SPMC and solvent molecules produced this order. The correlation between the chain length and the solvent effect on the excitation energy was also investigated. The results showed the excitation energy shift caused by solvation to be nearly equal regardless of the chain length.

Original languageEnglish
Pages (from-to)69-73
Number of pages5
JournalChemical Physics Letters
Volume583
DOIs
Publication statusPublished - Jan 1 2013

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Excitation energy
Solvation
Excited states
self consistent fields
solvation
Chain length
excitation
Methanol
shift
acetonitrile
energy
Molecules
methyl alcohol
Water
merocyanine
water
molecules
interactions

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Solvent effect on excited states of merocyanines : A theoretical study using the RISM-SCF method. / Tanaka, Yuichi; Yoshida, Norio; Nakano, Haruyuki.

In: Chemical Physics Letters, Vol. 583, 01.01.2013, p. 69-73.

Research output: Contribution to journalArticle

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