Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 130, Issue 2-3, Pages 299-304Publisher
SPRINGER
DOI: 10.1007/s00214-011-0976-y
Keywords
TEMPO; RISM-SCF-SEDD; Solvatochromism; Absorption; TDDFT
Categories
Funding
- Japan-East Asia Network of Exchange for Students and Youths (JENESYS)
- MSU-IIT
- Commission on Higher Education (CHED)
- [477-22018016]
- [2006-21107511]
- [20550013]
- Grants-in-Aid for Scientific Research [20550013] Funding Source: KAKEN
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The solvent dependence of several properties of (2,2,6,6-Tetramethylpiperidine-1-yl)oxyl (TEMPO) is investigated by the reference interaction site model self-consistent field (RISM-SCF) theory. Time-dependent density functional theory (TDDFT) coupled with RISM-SCF-SEDD (spatial electron density distribution) is used to evaluate the n -> pi* transition energies and the results are compared to the reported experimental values.
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