2018
DOI: 10.1021/acs.jpcb.8b00213
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Investigation and Control of Single Molecular Structures of MesoMeso Linked Long Porphyrin Arrays

Abstract: We have investigated conformational structures of meso- meso linked porphyrin arrays (Z n) by single molecule fluorescence spectroscopy. Modulation depths ( M values) were measured by excitation polarization fluorescence spectroscopy. The M value decreases from 0.85 to 0.46 as the number of porphyrin units increases from 3 to 128, indicating that longer arrays exhibit coiled structures. Such conformational changes depending on the length have been confirmed by coarse-grained simulation. The histograms of M val… Show more

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Cited by 4 publications
(4 citation statements)
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“…The accurate prediction of the torsional energy landscape of a molecule plays a crucial role in chemical and biological processes, such as estimating the selectivity of chemical reactions, protein folding, , drug design through docking simulations, , molecular electronics, etc. Density functional theory (DFT) calculations play an essential role in estimating the torsional energy profile ,, and also serve as a benchmark for force field parametrization in molecular dynamics simulations. ,, Standard DFT calculations using semilocal functionals and hybrids, such as B3LYP, achieve useful accuracies for the torsional profile, showing an error less than 2 kJ/mol for typical torsional barriers. …”
mentioning
confidence: 99%
“…The accurate prediction of the torsional energy landscape of a molecule plays a crucial role in chemical and biological processes, such as estimating the selectivity of chemical reactions, protein folding, , drug design through docking simulations, , molecular electronics, etc. Density functional theory (DFT) calculations play an essential role in estimating the torsional energy profile ,, and also serve as a benchmark for force field parametrization in molecular dynamics simulations. ,, Standard DFT calculations using semilocal functionals and hybrids, such as B3LYP, achieve useful accuracies for the torsional profile, showing an error less than 2 kJ/mol for typical torsional barriers. …”
mentioning
confidence: 99%
“…As shown in Figure b, the M value can be obtained by fitting the intensity trace of I (φ) using the equation I (φ) = I 0 [1 + M cos­(φ – φ 0 )], where I 0 is the intensity offset and φ 0 is the reference polarization angle when the fluorescence intensity is maximized. In the case of a molecule with a single absorption transition moment, M values close to 1 are predominantly observed . As an example, the M histogram of ATTO647N (average value of ⟨ M ⟩ = 0.84) is displayed in Figure S4.…”
Section: Resultsmentioning
confidence: 99%
“…In the case of a molecule with a single absorption transition moment, M values close to 1 are predominantly observed. 38 As an example, the M histogram of ATTO647N (average value of ⟨M⟩ = 0.84) is displayed in Figure S4. Meanwhile, when molecules with two orthogonal absorption transition moments exist in a random orientation with respect to the plane of polarization, M is widely distributed in the range from 0 to 1.…”
Section: ■ Results and Discussionmentioning
confidence: 99%
“…The accurate prediction of the torsional energy landscape of a molecule plays a crucial role in chemical and biological processes, such as estimating the selectivity of chemical reactions, [1,2,3,4,5] protein folding, [6,7] drug design through docking simulations, [8,9] and molecular electronics, [10,11,12,13,14,15] etc. Density functional theory (DFT) calculations play an essential role in estimating the torsional energy profile [1,11,12] and also serve as a benchmark for force-field parameterization in molecular dynamics simulations.…”
mentioning
confidence: 99%