"K\u0159\u00ED\u017E, Zden\u011Bk" . "11"^^ . . "Kl\u00E1n, Petr" . "Wagner, Peter J." . . . "Ko\u010Da, Jaroslav" . "4"^^ . "The conformational search of the potential energy surface using the single coordinate driving method CICADA, molecular dynamics calculations, and quantum mechanical studies using the 6-31G* basis set were used for a detailed analysis of the conformational behavior of various flexible bichromophoric compounds Ph-CO-(CH2)x-O-Ar (x = 3-14; Ar = 2-naphthyl, 2-biphenylyl, 3-biphenylyl, 4-biphenylyl). The results were used for the estimation of the end-to-end intramolecular (exchange) energy transfer efficiency and for comparison to the data recently obtained from the steady-state quenching and quantum yield measurements (Wagner, P. J.; Klan, P. J. Am. Chem. Soc. 1999, 121, 9626-9635). The conformational search clearly supported the dominance of the through-space interaction in longer molecules (x = 5-14), which was still remarkably high even for x = 14. Comparing both computational and experimental results, a ~90% through-bond coupling was estimated for the shortest (x = 3) bichromophores. The molecular dy" . . "Computer Modeling and Simulations on Flexible Bifunctional Systems: Intramolecular Energy Transfer Implications"@en . "Vrbka, Lubo\u0161" . . "601930" . "Computer Modeling and Simulations on Flexible Bifunctional Systems: Intramolecular Energy Transfer Implications"@cs . . "Computer Modeling and Simulations on Flexible Bifunctional Systems: Intramolecular Energy Transfer Implications"@en . "107" . . . . . . . "Journal of Physical Chemistry A" . "14310" . "Z(MSM 143100005)" . "Computer Modeling and Simulations on Flexible Bifunctional Systems: Intramolecular Energy Transfer Implications"@cs . . . "3404" . "1089-5639" . "The conformational search of the potential energy surface using the single coordinate driving method CICADA, molecular dynamics calculations, and quantum mechanical studies using the 6-31G* basis set were used for a detailed analysis of the conformational behavior of various flexible bichromophoric compounds Ph-CO-(CH2)x-O-Ar (x = 3-14; Ar = 2-naphthyl, 2-biphenylyl, 3-biphenylyl, 4-biphenylyl). The results were used for the estimation of the end-to-end intramolecular (exchange) energy transfer efficiency and for comparison to the data recently obtained from the steady-state quenching and quantum yield measurements (Wagner, P. J.; Klan, P. J. Am. Chem. Soc. 1999, 121, 9626-9635). The conformational search clearly supported the dominance of the through-space interaction in longer molecules (x = 5-14), which was still remarkably high even for x = 14. Comparing both computational and experimental results, a ~90% through-bond coupling was estimated for the shortest (x = 3) bichromophores. The molecular dy"@en . . . "Computer Modeling and Simulations on Flexible Bifunctional Systems: Intramolecular Energy Transfer Implications" . "The conformational search of the potential energy surface using the single coordinate driving method CICADA, molecular dynamics calculations, and quantum mechanical studies using the 6-31G* basis set were used for a detailed analysis of the conformational behavior of various flexible bichromophoric compounds Ph-CO-(CH2)x-O-Ar (x = 3-14; Ar = 2-naphthyl, 2-biphenylyl, 3-biphenylyl, 4-biphenylyl). The results were used for the estimation of the end-to-end intramolecular (exchange) energy transfer efficiency and for comparison to the data recently obtained from the steady-state quenching and quantum yield measurements (Wagner, P. J.; Klan, P. J. Am. Chem. Soc. 1999, 121, 9626-9635). The conformational search clearly supported the dominance of the through-space interaction in longer molecules (x = 5-14), which was still remarkably high even for x = 14. Comparing both computational and experimental results, a ~90% through-bond coupling was estimated for the shortest (x = 3) bichromophores. The molecular dy"@cs . "computational; simulation; flexibility; energy transfer"@en . "5"^^ . "18" . . "[3C72EDA738D9]" . "RIV/00216224:14310/03:00008683" . . "RIV/00216224:14310/03:00008683!RIV08-MSM-14310___" . . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . "Computer Modeling and Simulations on Flexible Bifunctional Systems: Intramolecular Energy Transfer Implications" .