Low-lying excited states of C120 and C151: A multireference perturbation theory study

Tetsuya Sakata, Yukio Kawashima, Haruyuki Nakano

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

Excited states of two 7-aminocoumarin derivatives, coumarin 120 (7-amino-4-methylcoumarin) and coumarin 151 (7-amino-4-trifluoromethylcoumarin), were investigated using generalized multiconfigurational quasidegenerate perturbation theory (GMC-QDPT), multiconfigurational quasidegenerate perturbation theory (MC-QDPT) and time-dependent density functional theory (TDDFT) with the B3LYP and CAM-B3LYP functionals. The absorption and fluorescence spectra of C120 and C151 were calculated. We elucidated the characters of the low-lying states of C120 and C151. The absorption spectra calculated with GMC-QDPT and TDDFT B3LYP agreed well with the experimental data, while for the fluorescence spectra, the TDDFT calculations overestimated the fluorescence spectra compared to GMC-QDPT calculations. Utilizing active spaces with large numbers of electrons and orbitals for reference functions, GMC-QDPT showed a better performance than MC-QDPT with a complete active space self-consistent field (CASSCF) reference of active space with smaller number of electrons and orbitals. In our gas phase calculation, we found that the optimized structures for the first excited states have a planar amino group with a CN single bond, while the amino group is pyramidal in the ground state.

Original languageEnglish
Pages (from-to)12363-12368
Number of pages6
JournalJournal of Physical Chemistry A
Volume114
Issue number47
DOIs
Publication statusPublished - Dec 2 2010

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Excited states
Density functional theory
perturbation theory
Fluorescence
excitation
density functional theory
Electrons
fluorescence
Computer aided manufacturing
Ground state
Absorption spectra
absorption spectra
computer aided manufacturing
orbitals
Gases
Derivatives
functionals
self consistent fields
electrons
vapor phases

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

Low-lying excited states of C120 and C151 : A multireference perturbation theory study. / Sakata, Tetsuya; Kawashima, Yukio; Nakano, Haruyuki.

In: Journal of Physical Chemistry A, Vol. 114, No. 47, 02.12.2010, p. 12363-12368.

Research output: Contribution to journalArticle

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