Intermolecular interactions of the cyclic conjugated molecule (DBA) with hydrogen, nitrogen and carbon dioxide molecules were evaluated by high level ab initio calculations.

In the structure of the title compound, C12H8Br2, the two bromine substituents are oriented exo to the boat-shaped cyclo-octa-tetra-ene at the two ring sites that are β to the ring fusion positions. The average Br-C bond distance is 1.919 (2) Å, the average distance for C=C double bonds that are Br substituted is 1.328 (2) Å, while the other two double-bond distances are 1.327 (2) and 1.398 (2)...

The first fully conjugated bis-cyclopropenone (photo-DIBOD), a derivative of dibenzo[a,e][8]annulene, has been synthesized. 350-420 nm irradiation of this robust compound results in the efficient formation of dibenzo [a,e] cyclooctadiyne, an unstable, but useful SPAAC cross-linking reagent. Since photo-DIBO doesn't react with organic azides, this method allows for the spatiotemporal control of ...

Tetraaza[14]annulenes (TAA) are synthetic macrocycles which analogue to porphyrins. However, there almost no reports about the synthesis of polymers based on TAA and neither their use as electrocatalysts. The study new catalysts promote an efficient electrochemical conversion carbon dioxide valuable chemicals is a promising approach relieve pressure emissions realize cycle. Herein, we first rep...

Quantum interference in coherent transport through single molecular rings may provide a mechanism to control the current in molecular electronics. We investigate its applicability, using a single-particle Green function method combined with ab initio electronic structure calculations. We find that the quantum interference effect (QIE) is strongly dependent on the interaction between molecular p...

In an endeavor directed towards the construction of the oxabicyclic[3.2.1]octane segment present in the bioactive natural products of cortistatins and icetexanes genre, the title compound, C(13)H(19)BrO(3), was synthesized from (4aR,9aS)-1,3,4,4a,5,6,9,9a-octa-hydro-spiro-[benzo[7]annulene-2,2'-[1,3]dioxolane]-4a-ol via a transannular bromo-etherification protocol. The six-membered ring adopts ...

An exact expression for the heat current in an interacting nanostructure is derived and used to calculate the thermoelectric response of three representative single-molecule junctions formed from isoprene, 1,3-benzenedithiol, and [18]-annulene. Dramatic enhancements of the thermopower S and Lorenz number L are predicted when the junction is tuned across a node in the transmission function, with...