title: Molecular mechanism of uncaging CO2 from nitrophenylacetate provides general guidelines for improved ortho-nitrobenzyl cages.
abstract: Femtosecond spectroscopy and quantum chemical calculations provide detailed insights into the specificities of the uncaging mechanism of CO2 from ortho-, meta-, and para-nitrophenylacetate. The emerging general principles allow a rational design of improved ortho-nitrophenyl cages for chemical and biological applications.
authors.affiliation: Interdisziplinäres Zentrum für Wissenschaftliches Rechnen, Ruprecht-Karls Universität Heidelberg, Germany.
authors.forename: Jan-Michael
authors.initials: JM
authors.lastname: Mewes
authors.forename: Karsten
authors.initials: K
authors.lastname: Neumann
authors.forename: Mirka-Kristin
authors.initials: MK
authors.lastname: Verhoefen
authors.forename: Georg
authors.initials: G
authors.lastname: Wille
authors.forename: Josef
authors.initials: J
authors.lastname: Wachtveitl
authors.forename: Andreas
authors.initials: A
authors.lastname: Dreuw
mesh_terms: D002245:Carbon Dioxide / Q000737:chemistry*; D007536:Isomerism; D008027:Light; D009578:Nitrobenzenes / Q000737:chemistry*; D010648:Phenylacetates / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D009578:Nitrobenzenes; D010648:Phenylacetates; D002245:Carbon Dioxide; C119971:2-nitrophenylacetic acid; C036077:nitrobenzene; C118008:4-nitrophenylacetic acid