Literature DB >> 25207752

Accurate yet feasible computations of resonance Raman spectra for metal complexes in solution: [Ru(bpy)3](2+) as a case study.

Alberto Baiardi1, Camille Latouche, Julien Bloino, Vincenzo Barone.   

Abstract

Herein we present a new and promising approach for the high-resolution modeling of vibrational resonance Raman spectra of metal complexes in solution. The model explicitly includes Duschinsky couplings, solvent effects, and anharmonic corrections in a computational tool able to treat large molecular systems containing transition metals.

Entities:  

Year:  2014        PMID： 25207752      PMCID： PMC4627507          DOI： 10.1039/c4dt02151g

Source DB:  PubMed          Journal:  Dalton Trans        ISSN： 1477-9226            Impact factor:   4.390


  27 in total

1.  Resonance Raman Spectra of [M(6)X(8)Y(6)](2)(-) Cluster Complexes (M = Mo, W; X, Y = Cl, Br, I).

Authors:  Jon R. Schoonover; Thomas C. Zietlow; David L. Clark; Joseph A. Heppert; Malcolm H. Chisholm; Harry B. Gray; Alfred P. Sattelberger; William H. Woodruff
Journal:  Inorg Chem       Date:  1996-10-23       Impact factor: 5.165

2.  Generalized gradient approximation for the exchange-correlation hole of a many-electron system.

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1996-12-15

3.  Design and performance of an ultraviolet resonance Raman spectrometer for proteins and nucleic acids.

Authors:  M P Russell; S Vohník; G J Thomas
Journal:  Biophys J       Date:  1995-04       Impact factor: 4.033

4.  Vibronic coupling in dicyano-complex-bridged mixed-valence complexes. Relaxation of vibronic constraints in systems with degenerate bridging-ligand and electron-transfer excited states.

Authors:  A V Macatangay; J F Endicott
Journal:  Inorg Chem       Date:  2000-02-07       Impact factor: 5.165

5.  Molecular dyads of ruthenium(II)- or osmium(II)-bis(terpyridine) chromophores and expanded pyridinium acceptors: equilibration between MLCT and charge-separated excited states.

Authors:  Jérôme Fortage; Grégory Dupeyre; Fabien Tuyèras; Valérie Marvaud; Philippe Ochsenbein; Ilaria Ciofini; Magdaléna Hromadová; Lubomír Pospísil; Antonino Arrigo; Emanuela Trovato; Fausto Puntoriero; Philippe P Lainé; Sebastiano Campagna
Journal:  Inorg Chem       Date:  2013-10-03       Impact factor: 5.165

6.  Effects of excited state-excited state configurational mixing on emission bandshape variations in ruthenium-bipyridine complexes.

Authors:  Onduru S Odongo; Mary Jane Heeg; Yuan-Jang Chen; Puhui Xie; John F Endicott
Journal:  Inorg Chem       Date:  2008-08-06       Impact factor: 5.165

7.  Thioindigo dyes: highly accurate visible spectra with TD-DFT.

Authors:  Denis Jacquemin; Julien Preat; Valérie Wathelet; Michèle Fontaine; Eric A Perpète
Journal:  J Am Chem Soc       Date:  2006-02-15       Impact factor: 15.419

8.  Distance dependent electron transfer at TiO2 interfaces sensitized with phenylene ethynylene bridged Ru(II)-isothiocyanate compounds.

Authors:  Patrik G Johansson; Andrew Kopecky; Elena Galoppini; Gerald J Meyer
Journal:  J Am Chem Soc       Date:  2013-05-21       Impact factor: 15.419

9.  Shape modulation of octanuclear Cu(I) or Ag(I) dichalcogeno template clusters with respect to the nature of their encapsulated anions: a combined theoretical and experimental investigation.

Authors:  Camille Latouche; Samia Kahlal; Eric Furet; Ping-Kuei Liao; Yan-Ru Lin; Ching-Shiang Fang; Jérôme Cuny; C W Liu; Jean-Yves Saillard
Journal:  Inorg Chem       Date:  2013-06-10       Impact factor: 5.165

10.  A robust and effective time-independent route to the calculation of Resonance Raman spectra of large molecules in condensed phases with the inclusion of Duschinsky, Herzberg-Teller, anharmonic, and environmental effects.

Authors:  Franco Egidi; Julien Bloino; Chiara Cappelli; Vincenzo Barone
Journal:  J Chem Theory Comput       Date:  2014-01-14       Impact factor: 6.006
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  4 in total

1.  A Molecular Photosensitizer in a Porous Block Copolymer Matrix-Implications for the Design of Photocatalytically Active Membranes.

Authors:  Avinash Chettri; Jan-Hendrik Kruse; Keshav Kumar Jha; Lara Dröge; Iuliia Romanenko; Christof Neumann; Stephan Kupfer; Andrey Turchanin; Sven Rau; Felix H Schacher; Benjamin Dietzek
Journal:  Chemistry       Date:  2021-10-12       Impact factor: 5.020

2.  The Virtual Multifrequency Spectrometer: a new paradigm for spectroscopy.

Authors:  Vincenzo Barone
Journal:  Wiley Interdiscip Rev Comput Mol Sci       Date:  2016 Mar/Apr

3.  General formulation of vibronic spectroscopy in internal coordinates.

Authors:  Alberto Baiardi; Julien Bloino; Vincenzo Barone
Journal:  J Chem Phys       Date:  2016-02-28       Impact factor: 3.488

4.  String-Attached Oligothiophene Substituents Determine the Fate of Excited States in Ruthenium Complexes for Photodynamic Therapy.

Authors:  Avinash Chettri; Kilian R A Schneider; Houston D Cole; John A Roque; Colin G Cameron; Sherri A McFarland; Benjamin Dietzek
Journal:  J Phys Chem A       Date:  2021-08-09       Impact factor: 2.944
  4 in total

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