The absorption and emission spectra in solution of oligothiophene-based push–pull biomarkers: a PCM/TD-DFT vibronic study(84 visite) Stendardo E, Ferrer F, Santoro F, Improta R
Parole chiave: Optical Spectra Solution Vibrational Calculations Td-Dft,
Affiliazioni:
*** IBB - CNR *** n class="highlight" style="background-color:">Institute of Biostructure and Bioimaging - CNR, Naples, Italy.
Riferimenti:
Non disponibile.
We here report a thorough quantum mechanical study of the optical properties of several N-succinimidyl-ester and methyl-amide derivatives of bi- and terthiophene, which have shown promising performances as biomarkers. We study in particular the dependence of the absorption and emission spectra on the substituents and on the nature of the embedding medium, from the gas phase to polar solvents. Our approach is based on time-dependent density functional theory calculations, by comparing the performances of different functionals and, finally, using long-range-corrected CAM-B3LYP as reference functional. Solvent effects are included by the Polarizable Continuum Model, exploiting both its linear response and state-specific implementations. In order to simulate the absorption spectra at room temperature, a hybrid quantum/classical approach is adopted where the broadening effects due to the torsional flexibility of the system are taken into account within the classical Franck–Condon principle, starting from a relaxed three-dimensional potential energy surface, while the quantum vibronic contribution of the remaining degrees of freedom is described in harmonic approximation according to a time-dependent approach. The theoretical predictions are in good agreement with experiments, providing interesting indications on the accuracy of different functionals and on the main chemical-physical effects modulating the excited state properties of these compounds.
Kim YH, Shin SW, Pellicano R, Fagoonee S, Choi IJ, Kim YI, Park B, Choi JM, Kim SG, Choi J, Park JY, Oh S, Yang HJ, Lim JH, Im JP, Kim JS, Jung HC, Ponzetto A, Figura N, Malfertheiner P, Choi IJ, Kook MC, Kim YI, Cho SJ, Lee JY, Kim CG, Park B, Nam BH, Bae SE, Choi KD, Choe J, Kim SO, Na HK, Choi JY, Ahn JY, Jung KW, Lee J, Kim DH, Chang HS, Song HJ, Lee GH, Jung HY, Seta T, Takahashi Y, Noguchi Y, Shikata S, Sakai T, Sakai K, Yamashita Y, Nakayama T, Leja M, Park JY, Murillo R, Liepniece-karele I, Isajevs S, Kikuste I, Rudzite D, Krike P, Parshutin S, Polaka I, Kirsners A, Santare D, Folkmanis V, Daugule I, Plummer M, Herrero R, Tsukamoto T, Nakagawa M, Kiriyama Y, Toyoda T, Cao X, Corral JE, Mera R, Dye CW, Morgan DR, Lee YC, Lin JT, Garcia Martin R, Matia Cubillo A, Lee SH, Park JM, Han YM, Ko WJ, Hahm KB, Leontiadis GI, Ford AC, Ichinose M, Sugano K, Jeong M, Park JM, Han YM, Park KY, Lee DH, Yoo JH, Cho JY, Hahm KB, Bang CS, Baik GH, Shin IS, Kim JB, Suk KT, Yoon JH, Kim YS, Kim DJ * Helicobacter pylori Eradication for Prevention of Metachronous Recurrence after Endoscopic Resection of Early Gastric Cancer(20 visite) N Engl J Med (ISSN: 1533-4406electronic, 0028-4793linking), 2015 Jun; 30642104201566393291: 749-756. Impact Factor:1.588 DettagliEsporta in BibTeXEsporta in EndNote
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Testino G, Leone S, Fagoonee S, Del Bas JM, Rodriguez B, Puiggros F, Marine S, Rodriguez MA, Morina D, Armengol L, Caimari A, Arola L, Cimini FA, Barchetta I, Carotti S, Bertoccini L, Baroni MG, Vespasiani-gentilucci U, Cavallo MG, Morini S, Nelson JE, Roth CL, Wilson LA, Yates KP, Aouizerat B, Morgan-stevenson V, Whalen E, Hoofnagle A, Mason M, Gersuk V, Yeh MM, Kowdley KV, Lee SM, Jun DW, Cho YK, Jang KS, Kucukazman M, Ata N, Dal K, Yeniova AO, Kefeli A, Basyigit S, Aktas B, Akin KO, Agladioglu K, Ure OS, Topal F, Nazligul Y, Beyan E, Ertugrul DT, Catena C, Cosma C, Camozzi V, Plebani M, Ermani M, Sechi LA, Fallo F, Goto Y, Ray MB, Mendenhall CL, French SW, Gartside PS Serum vitamin A deficiency and increased intrahepatic expression of cytokeratin antigen in alcoholic liver disease(6 visite) Hepatology (ISSN: 1827-1669electronic, 0026-4806linking), 1988 Sep; 83120693611123109(5): 1019-1026. Impact Factor:0.913 DettagliEsporta in BibTeXEsporta in EndNote
631 Records (577 escludendo Abstract e Conferenze). Impact factor totale: 2158.411 (1977.225 escludendo Abstract e Conferenze). Impact factor a 5 anni totale: 2328.99 (2140.862 escludendo Abstract e Conferenze).
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