Covalent functionalization by cycloaddition reactions of pristine, defect-free graphene [PDF]
arXiv, 2016 Based on a low temperature scanning tunneling microscopy study, we present a direct visualization of a cycloaddition reaction performed for some specific fluorinated maleimide molecules deposited on graphene. These studies showed that the cycloaddition reactions can be carried out on the basal plane of graphene, even when there are no pre-existing ...
arxiv
Photo-induced reactions from efficient molecular dynamics with electronic transitions using the FIREBALL local-orbital density functional theory formalism [PDF]
, 2014 The computational simulation of photo-induced processes in large molecular systems is a very challenging problem. Here, we present a detailed description of our implementation of a molecular dynamics with electronic transitions algorithm within the local-orbital density functional theory code Fireball, suitable for the computational study of these ...
arxiv +1 more source
Machine learning-guided computational screening of new bio-orthogonal click reactions [PDF]
arXiv, 2022 Bio-orthogonal click chemistry has become an indispensable part of the biochemist's toolbox. Despite the wide variety of applications that have been developed in recent years, only a limited number of bio-orthogonal click reactions have been discovered so far, most of them based on (substituted) azides. In this work, we present a computational workflow
arxiv
Accounts of Chemical Research, 2016 A summary of the development and initial studies on the scope of a powerful tandem intramolecular [4 + 2]/[3 + 2] cycloaddition cascade of 1,3,4-oxadiazoles is detailed and provides the foundation for its subsequent use in organic synthesis.
J. Sears, D. Boger
semanticscholar +1 more source
Chemistry – A European Journal, EarlyView.Fused nitrogen‐bridgehead N,O‐acetals receive specific emphasis as pivotal scaffolds due to their significant role in the bioactivity of medicinally relevant molecules. Significant approaches have been reported on their role as key synthetic building blocks/motifs in the construction of complex organic molecules and their utility as chiral auxiliaries ...
Alexis D. Kouvelas +2 more
wiley +1 more source
Synthesis of 1,2,3-triazole functionalized hyperbranched poly(ethyleneimine) and its use as multifunctional anionic macroinitiator for diglycidyl ether of bisphenol A curing [PDF]
, 2016 Hyperbranched poly(ethyleneimine) (PEI) has been modified by the addition of propargyl acrylate following a Michael addition reaction. On this polymer (PEI-yne) a copper (I)-catalyzed azide alkyne cycloaddition (CuAAC) has been performed to obtain a ...
Acebo Gorostiza, Cristina +4 more
core +2 more sources
1,3-Dipolar Cycloadditions of N-Benzyl Furfuryl Nitrones with Electron-rich Alkenes
Molecules, 2000 The 1,3-dipolar cycloaddition reaction of N-benzyl-C-(2-furyl)nitrones with electron-rich alkenes gives preferentially trans-substituted 3,5-disubstituted isoxazolidines (endo approach).
Tomas Tejero +3 more
doaj +1 more source
Functionalization of Silicon Surface by Thiadiazole Molecule : a DFT Study [PDF]
, 2018 The first principles density functional theory (DFT) calculations have been used to investigate the atomic and electronic properties of thiadiazole adsorption on the Si(001) surface. A (2x2) reconstructed clean substrate surface has been chosen to give the molecule sufficient space to relax into its most favorable position.
arxiv +1 more source
On the Facile Synthesis of Triazaarsoles Using Acyclic Precursors
Chemistry – A European Journal, EarlyView.Easily accessible dichloroarsanes are suitable precursors for the synthesis of novel triazaarsoles, the arsenic analogues of tetrazoles and triazaphospholes. Our findings pave the way to access and fully investigate such aromatic arsenic heterocycles in detail.
Lilian S. Szych +7 more
wiley +1 more source
Concerted [4 + 2] and Stepwise (2 + 2) Cycloadditions of Tetrafluoroethylene with Butadiene: DFT and DLPNO-UCCSD(T) Explorations. [PDF]
, 2020 Tetrafluoroethylene and butadiene form the 2 + 2 cycloadduct under kinetic control, but the Diels-Alder cycloadduct is formed under thermodynamic control. Borden and Getty showed that the preference for 2 + 2 cycloaddition is due to the necessity for syn-
Houk, KN +4 more
core