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Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study

Abstract : Fluorescence and chemiluminescence phenomena are often confused in experimental and theoretical studies on the luminescent properties of chemical systems. To establish the patterns that distinguish both processes, the fluorescent and chemiluminescent states of 2-acetamido-3-methylpyrazine, which is a small model of the coelenterazine/coelenteramide and Cypridina luciferin/oxyluciferin bioluminescent systems, were characterized by using the complete active space second-order perturbation (CASPT2) method. Differences in geometries and electronic structures among the states responsible for light emission were found. On the basis of the findings, some recommendations for experimental studies on chemiluminescence are suggested, and more appropriate theoretical approaches are proposed.
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https://hal-upec-upem.archives-ouvertes.fr/hal-00749790
Contributor : Isabelle Navizet <>
Submitted on : Thursday, November 8, 2012 - 1:44:04 PM
Last modification on : Saturday, October 3, 2020 - 3:20:32 AM

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D. Roca-Sanjuan, M. Delcey, Isabelle Navizet, N. Ferré, Y.-J. Liu, et al.. Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study. Journal of Chemical Theory and Computation, American Chemical Society, 2011, 7 (12), pp.4060-4069. ⟨10.1021/ct2004758⟩. ⟨hal-00749790⟩

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