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Computation 2016, 4(4), 43; doi:10.3390/computation4040043

A Theoretical Study of One- and Two-Photon Activity of D-Luciferin

Department of Chemistry, University of Calcutta, 92 A.P.C. Road, Kolkata 700009, India
Laboratoire de Chimie Quantique, Institut de Chimie, CNRS/Université de Strasbourg, 4 rue Blaise Pascal, Strasbourg 67000, France
Current address: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany.
Current address: Department of Chemistry, Universitetet i Tromsø–Norges Arktiske Universitet, Hansine Hansens veg 18, 9019 Tromsø, Norway.
Authors to whom correspondence should be addressed.
Academic Editor: Sergei Manzhos
Received: 30 September 2016 / Revised: 8 November 2016 / Accepted: 9 November 2016 / Published: 17 November 2016
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In the present work, we have theoretically studied the one and two-photon absorption (OPA and TPA) probabilities of the native D-luciferin molecule and attempted to find the origin of its larger TPA cross-sections in polar solvents than in non-polar ones. The calculations using state-of-the-art linear and quadratic response theory in the framework of time-dependent density functional theory using hybrid B3LYP functional and cc-pVDZ basis set suggests that two-photon transition probability of this molecule increases with increasing solvent polarity. In order to explicate our present findings, we employed the generalized few-state-model and inspected the role of different optical channels related to the TPA process. We have found that the two-photon transition probability is always guided by a destructive interference term, the magnitude of which decreases with increasing solvent polarity. Furthermore, we have evaluated OPA parameters of D-luciferin and noticed that the the excitation energy is in very good agreement with the available experimental results. View Full-Text
Keywords: two-photon absorption; solvent effect; channel interference; computational chemistry; non-linear optics; few-state model; response theory; TD-DFT two-photon absorption; solvent effect; channel interference; computational chemistry; non-linear optics; few-state model; response theory; TD-DFT

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Chattopadhyaya, M.; Alam, M.M. A Theoretical Study of One- and Two-Photon Activity of D-Luciferin. Computation 2016, 4, 43.

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