Synthetically tuneable biomimetic artificial photosynthetic reaction centres that closely resemble the natural system in purple bacteria† †Electronic supplementary information (ESI) available: Electrochemistry, fitting of data measured by femtosecond laser flash photolysis, vibrational parameters deduced for the molecular fragments from B3LYP vibrational frequency analysis, and vibrational parameters used in the determination of Franck–Condon factors for charge-transfer processes. See DOI: 10.1039/c6sc01076h Click here for additional data file.

Vibrational properties and bonding nature of Sb2Se3 and their implications for chalcogenide materials† †Electronic supplementary information (ESI) available: Additional computational data and discussion. See DOI: 10.1039/c5sc00825e Click here for additional data file.

Elucidating the 3D structures of Al(iii)–Aβ complexes: a template free strategy based on the pre-organization hypothesis† †Electronic supplementary information (ESI) available: Detailed computational details, geometry data of all 3D Al(iii)–Aβ models, supplementary figure and table. See DOI: 10.1039/c7sc01296a Click here for additional data file.

Geometry optimizations of all cluster models were carried out in solution with Integral Equation Formalism Polarizable Continuum Model (IEFPCM) as implemented in Gaussian09. The B3LYP functional in conjunction with the 6-31+g(d) basis set was employed to optimize the geometries. Frequency calculations at the same level of theory were carried out to verify the nature of the stationary points enc...

High-level ab initio potential energy surface and dynamics of the F– + CH3I SN2 and proton-transfer reactions† †Electronic supplementary information (ESI) available: Benchmark classical and adiabatic relative energies (Table S1), vibrational frequencies of all the stationary points (Tables S2 and S3), direct/indirect trajectory separation function parameters (Table S4), entrance-channel potential (Fig. S1), structures of the minima and saddle points corresponding to the abstraction channel (Fig. S2), reaction probabilities (Fig. S3), trajectory integration time distributions (Fig. S4), trajectory integration time vs. I– velocity distributions (Fig. S5), and mechanism-specific reaction probabilities (Fig. S6). See DOI: 10.1039/c7sc00033b Click here for additional data file.

Synthetically tuneable biomimetic artificial photosynthetic reaction centres that closely resemble the natural system in purple bacteria.

Porphyrin-based photosynthetic reaction centre (PRC) mimics, ZnPQ-Q2HP-C60 and MP2Q-Q2HP-C60 (M = Zn or 2H), designed to have a similar special-pair electron donor and similar charge-separation distances, redox processes and photochemical reaction rates to those in the natural PRC from purple bacteria, have been synthesised and extensive photochemical studies performed. Mechanisms of electron-t...

Unravelling the mechanisms of vibrational relaxation in solution† †All experimental data are archived in the University of Bristol's Research Data Storage Facility (DOI: 10.5523/bris.2vk036f35m5aq2dnlb79c0wcsh). ‡ ‡Electronic supplementary information (ESI) available: Further discussion of spectral lineshapes, concentration dependence of transient absorption data, theoretical calculations, IR-pump IR-probe spectra, transient absorption spectra including animation of spectra. See DOI: 10.1039/c6sc05234g Click here for additional data file. Click here for additional data file.

Large solute translational energy leads to homogeneous line broadening in transient spectra due to the increased frequency of perturbing interactions with the solvent cage. Furthermore small solute rotation has been shown to be relatively unhindered in perfluorocarbon (PFC) solutions, leading to the observation of significant P and R rotational band structure in the absorption spectrum. Indeed ...