The [4+2]‐Cycloaddition of α‐Nitrosoalkenes with Thiochalcones as a Prototype of Periselective Hetero‐Diels–Alder Reactions—Experimental and Computational Studies [PDF]
, 2020 The [4+2]‐cycloadditions of α‐nitrosoalkenes with thiochalcones occur with high selectivity at the thioketone moiety of the dienophile providing styryl‐substituted 4H‐1,5,2‐oxathiazines in moderate to good yields.
Boger D. L. +8 more
core +1 more source
Beilstein Journal of Organic Chemistry, 2017 Trimethylsilyldiazomethane (TMS-CHN2) reacts readily with hetaryl thioketones to give sterically crowded 2-trimethylsilyl-4,4,5,5-tetrahetaryl-1,3-dithiolanes with complete regioselectivity at −75 °C as well as at rt.
Grzegorz Mlostoń +3 more
doaj +1 more source
ChemistryOpen, 2020 1,2,4‐Oxadiazole[4,5‐a]piridinium salts add alcohols and alkoxides to undergo electrocyclic ring opening affording alkoxybutadienyl 1,2,4‐oxadiazole derivatives.
Dr. Mattia Moiola +2 more
doaj +1 more source
5-Formyltriazoles as Valuable Starting Materials for Unsymmetrically Substituted Bi-1,2,3-Triazoles
Frontiers in Chemistry, 2020 Herein, we present the first synthetic methodologies toward non-symmetrical 5,5′-C, C-linked bi-1,2,3-triazoles starting from 5-formyl-1,2,3-triazole via two related pathways.
Robby Vroemans +3 more
doaj +1 more source
CHIMIA, 1992 Adducts obtained by 1,3-dipolar cycloadditions to 2,3-dihydroisothiazol-3-one 1,1-dioxides are inclined to undergo a cheletropic process, by which the newly formed heterocyclic part undergoes aromatization, while SO2 is extruded and an ...
Kaspar F. Burri
doaj +2 more sources
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
X=Y–ZH compounds as potential 1,3-dipoles. Part 64: Synthesis of highly substituted conformationally restricted and spiro nitropyrrolidines via Ag(I) catalysed azomethine ylide cycloadditions [PDF]
, 2008 1,3-Dipolar reactions of imines of both acyclic and cyclic α-amino esters with a range of nitroolefins using a combination of AgOAc or Ag2O with NEt3 are described.
Albert +51 more
core +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