Resolving Electronic Transitions in Synthetic Fluorescent Protein Chromophores by Magnetic Circular Dichroism. Issue 15 (12th May 2016)

• Record Type: Journal Article
• Authors: Štěpánek, Petr; Cowie, Thomas Y.; Šafařík, Martin; Šebestík, Jaroslav; Pohl, Radek; Bouř, Petr
• Is Part Of: Chemphyschem. Volume 17:Issue 15(2016)
• Page Start: 2348
• Page End: 2354
• Publication Date: 2016-05-12
• Subjects: density functional calculations -- fluorescence protein chromophores -- magnetic circular dichroism -- organic synthesis -- spectral simulations; Chemistry, Physical and theoretical -- Periodicals; 541.05
• DOI: 10.1002/cphc.201600313
• Languages: English
• ISSNs: 1439-4235

Abstract

Abstract: The detailed electronic structures of fluorescent chromophores are important for their use in imaging of living cells. A series of green fluorescent protein chromophore derivatives is examined by magnetic circular dichroism (MCD) spectroscopy, which allows the resolution of more bands than plain absorption and fluorescence. Observed spectral patterns are rationalized with the aid of time‐dependent density functional theory (TDDFT) computations and the sum‐over‐state (SOS) formalism, which also reveals a significant dependence of MCD intensities on chromophore conformation. The combination of organic and theoretical chemistry with spectroscopic techniques also appears useful in the rational design of fluorescence labels and understanding of the chromophore's properties. For example, the absorption threshold can be heavily affected by substitution on the phenyl ring but not much on the five‐member ring, and methoxy groups can be used to further tune the electronic levels. Abstract : Better understanding : Magnetic circular dichroism for a series of fluorescent protein chromophore derivatives provides specific spectral patterns, and in connection with density functional theory simulations it can be used for rational design of fluorescent probes.