title: Selective gas adsorption in microporous metal-organic frameworks incorporating urotropine basic sites: an experimental and theoretical study.
abstract: The sorption of CO, CO2 and C2H2 by two urotropine-containing porous metal-organic framework materials [Zn4(dmf)(ur)2(ndc)4] (H2ndc = 2,6-naphthalenedicarboxylic acid; ur = urotropine; dmf = dimethylformamide) and [Zn11(H2O)2(ur)4(bpdc)11] (H4bpdc = 4,4'-biphenyldicarboxylic acid) incorporating free N-donors has been investigated. These materials show pronounced affinity for CO2 and C2H2, and these observations are supported by interaction energy and ab initio DFT calculations.
authors.affiliation: Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, 3 Acad. Lavrentiev Ave., Novosibirsk, 630090, Russian Federation. dan@niic.nsc.ru.
authors.forename: S A
authors.initials: SA
authors.lastname: Sapchenko
authors.forename: D N
authors.initials: DN
authors.lastname: Dybtsev
authors.forename: D G
authors.initials: DG
authors.lastname: Samsonenko
authors.forename: R V
authors.initials: RV
authors.lastname: Belosludov
authors.forename: V R
authors.initials: VR
authors.lastname: Belosludov
authors.forename: Y
authors.initials: Y
authors.lastname: Kawazoe
authors.forename: M
authors.initials: M
authors.lastname: Schröder
authors.forename: V P
authors.initials: VP
authors.lastname: Fedin