title: Fourier transform infrared spectroscopy of 2'-deoxycytidine aggregates in CDCl3 solutions.
abstract: We investigated the self-aggregation of 2'-deoxy-3',5'-bis(tert-butyldimethylsilyl)-cytidine dC(TBDMS)(2) in CDCl(3) solutions by Fourier transform infrared (FT-IR) spectroscopy and report the formation of larger aggregates than dimers in this solvent for the first time. The hydrogen bonding patterns in these complexes, which occur with increasing concentration may serve as a model for DNA super-structures such as triplexes. From the IR spectra, wavelength dependent absolute extinction coefficients of the monomer, dimer as well as a contribution from larger clusters which are supposedly trimers are deduced on the basis of a simple deconvolution method. Our results are supported by RI-B3LYP/TZVP calculations within the conductorlike screening model framework, to account for solvent effects in the ab initio calculations.
authors.affiliation: Institut für Physikalische Chemie, Heinrich-Heine Universität Düsseldorf, 40225 Düsseldorf, Germany.
authors.forename: Lars
authors.initials: L
authors.lastname: Biemann
authors.forename: Thomas
authors.initials: T
authors.lastname: Häber
authors.forename: Daniela
authors.initials: D
authors.lastname: Maydt
authors.forename: Klaus
authors.initials: K
authors.lastname: Schaper
authors.forename: Karl
authors.initials: K
authors.lastname: Kleinermanns
mesh_terms: D000465:Algorithms; D002725:Chloroform / Q000737:chemistry*; D004247:DNA / Q000737:chemistry; D003841:Deoxycytidine / Q000032:analysis* / Q000737:chemistry; D019281:Dimerization; D006860:Hydrogen Bonding; D008956:Models, Chemical; D012996:Solutions / Q000737:chemistry; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*
chemical_list: D012996:Solutions; D003841:Deoxycytidine; D002725:Chloroform; D004247:DNA