Resolving the structure-energy dilemma at organic-inorganic interfaces: Adsorption of benzene, thiophene, and xenon over coinage metal surfaces [PDF]
, 2021 Semilocal (SL) density functional approximations (DFAs) are widely applied but have limitations due to their inability to incorporate long-range van der Waals (vdW) interaction. Non-local functionals (vdW-DF, VV10, rVV10) or empirical methods (DFT+D, DFT+vdW, DFT+MBD) are used with SL-DFAs to account for such missing interaction. The physisorption of a
arxiv +1 more source
A Dirhoda‐Heterocyclic Carbene
Angewandte Chemie International Edition, 2020 AbstractThe linear μ‐carbido complex [Rh2(μ‐C)Cl2(dppm)2] (dppm=bis(diphenylphosphino)methane) reacts with dimethylacetylene dicarboxylate (DMAD) to afford [Rh2(μ‐C)(μ‐DMAD)Cl2(dppm)2], which features a bent RhCRh linkage (124.7°) that might be described as a dirhoda‐heterocyclic carbene, as demonstrated by coordination to further metal centers.
Harrison J. Barnett, Anthony F. Hill
openaire +6 more sources
A Review: Medicinally Important Nitrogen Sulphur Containing Heterocycles
, 2020 Nitrogen sulphur containing heterocycles have specific properties due to which they can be used as a potential material in a different type of industries such as medicinal/pharmaceutical, paint, packing and textile, required for various chemical ...
P. Sharma, Andleeb Amin, M. Kumar
semanticscholar +1 more source
Palladium-catalyzed acetylation of arenes. [PDF]
, 2014 A simple method for the preparation of aryl methyl ketones is reported. The transformation involves the Pd-catalyzed coupling of an acyl anion equivalent, acetyltrimethylsilane, with aryl bromides to afford the corresponding acetylated arenes in ...
Garg, Neil K, Ramgren, Stephen D
core +1 more source
Hydrogenation of small aromatic heterocycles at low temperatures [PDF]
, 2021 The recent wave of detections of interstellar aromatic molecules has sparked interest in the chemical behavior of aromatic molecules under astrophysical conditions. In most cases, these detections have been made through chemically related molecules, called proxies, that implicitly indicate the presence of a parent molecule.
arxiv +1 more source
Nitrogen heterocycles form peptide nucleic acid precursors in complex prebiotic mixtures
Scientific Reports, 2019 The ability to store information is believed to have been crucial for the origin and evolution of life; however, little is known about the genetic polymers relevant to abiogenesis.
Laura E. Rodriguez +4 more
doaj +1 more source
C–H Functionalization Reactions of Unprotected N-Heterocycles by Gold-Catalyzed Carbene Transfer
ACS Catalysis, 2020 The C-H functionalization reaction of N-heterocycles with unprotected N-H group is one of the most step-economic strategies to introduce functional groups without the need of installation and removal of protecting groups.
Sripati Jana +5 more
semanticscholar +1 more source
Direct introduction of nitrogen and oxygen functionality with spatial control using copper catalysis. [PDF]
, 2018 Synthetic chemists have spent considerable effort optimizing the synthesis of nitrogen and oxygen containing compounds through a number of methods; however, direct introduction of N- and O-functionality remains challenging.
Fisher, David J +4 more
core
Predicting Solid-State Heats of Formation of Newly Synthesized Polynitrogen Materials by Using Quantum Mechanical Calculations [PDF]
, 2008 We present density functional theory level predictions and analysis of the basic properties of newly synthesized high-nitrogen compounds together with 3,6-bis(2H-tetrazol-5-yl)-1,2,4,5-tetrazine (BTT) and 3,3′-azobis(6-amino-1,2,4,5-tetrazine) (DAAT ...
Abou-Rachid, H. +5 more
core +1 more source
A Search for Interstellar Pyrimidine [PDF]
Mon.Not.Roy.Astron.Soc.345:650,2003, 2003 We have searched three hot molecular cores for submillimeter emission from the nucleic acid building-block pyrimidine. We obtain upper limits to the total pyrimidine (beam-averaged) column densities towards Sgr B2(N), Orion KL and W51 e1/e2 of 1.7E+14 cm^{-2}, 2.4E+14 cm^{-2} and 3.4E+14 cm^{-2}, respectively.
arxiv +1 more source