Electronic delocalization, charge transfer and hypochromism in the UV absorption spectrum of polyadenine unravelled by multiscale computations and quantitative wavefunction analysis† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc01600j Click here for additional data file.

Electronic delocalization, charge transfer and hypochromism in the UV absorption spectrum of polyadenine unravelled by multiscale computations and quantitative wavefunction analysis.

The characterization of the electronically excited states of DNA strands populated upon solar UV light absorption is essential to unveil light-induced DNA damage and repair processes. We report a comprehensive analysis of the electronic properties of the UV spectrum of single-stranded polyadenine based on theoretical calculations that include excitations over eight nucleobases of the DNA strand...

Dynamic induction of enantiomeric excess from a prochiral azobenzene dimer under circularly polarized light† †Electronic supplementary information (ESI) available: Synthesis, 1H NMR spectra, 13C NMR spectra, UV absorption plots, HPLC traces, and CD spectra of the compounds; crystallographic information files. CCDC 1003754. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4sc01993h Click here for additional data file. Click here for additional data file.

Near-IR absorbing donor–acceptor ligand-to-ligand charge-transfer complexes of nickel(ii)† †Electronic supplementary information (ESI) available: Complete experimental procedures, 1H, 13C and VT NMR data, complete electrochemical and solvatochromic analysis, and frontier orbital energies and atomic positions from DFT calculations. CCDC 1414822–1414824. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc02703a Click here for additional data file. Click here for additional data file.

Optical and electronic properties of air-stable organoboron compounds with strongly electron-accepting bis(fluoromesityl)boryl groups† †Electronic supplementary information (ESI) available: Experimental details. Additional views of the molecular structures from X-ray diffraction. Cyclic voltammograms of 2 and 3. Plots of calculated lowest energy transitions versus UV-visible absorption spectra. Variable-temperature emission and excitation spectra. Copies of all NMR spectra. Cartesian coordinates of all optimised geometries. CCDC 1010408–1010412. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4sc02410a Click here for additional data file. Click here for additional data file.

Institut für Anorganische Chemie, Julius Hubland, 97074 Würzburg, Germany. E-ma School of Medicine, Pharmacy and Health, Stockton-on-Tees, TS17 6BH, UK Department of Chemistry, University of Tor M5S 3H6, Canada Institut für Organische Chemie, JuliusHubland, 97074 Würzburg, Germany † Electronic supplementary information Additional views of the molecular stru voltammograms of 2 and 3. Plots of ca...

Re-evaluating the Cu K pre-edge XAS transition in complexes with covalent metal–ligand interactions† †Electronic supplementary information (ESI) available: Experimental methods; UV-vis absorption spectrum and crystallographic data for 3; fits to Cu K pre-edge XANES spectra; details of DFT, CASSCF, and MR-DDCI3 computational experiments; optimized atomic coordinates for all complexes. CCDC 1031118 and 1031119. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4sc03294b Click here for additional data file. Click here for additional data file.