Related papers: Conformer-specific polar cycloaddition of dibromob…
The kinetics, dynamics and conformational specificities for the ionic Diels-Alder reaction (polar cycloaddition) of maleic anhydride with 2,3-dibromobutadiene radical ions have been studied theoretically using multisurface adiabatic…
The Diels-Alder cycloaddition, in which a diene reacts with a dienophile to form a cyclic compound, counts among the most important tools in organic synthesis. Achieving a precise understanding of its mechanistic details on the quantum…
Recent advances in experimental methodology enabled studies of the quantum-state and conformational dependence of chemical reactions under precisely controlled conditions in the gas phase. Here, we generated samples of selected gauche and…
Many molecules exhibit multiple conformers that often easily interconvert under thermal conditions. Therefore, single conformations are difficult to isolate which renders the study of their distinct chemical reactivities challenging. We…
Many molecules exhibit multiple rotational isomers (conformers) that interconvert thermally and are difficult to isolate. Consequently, a precise characterization of their role in chemical reactions has proven challenging. We have probed…
The Diels-Alder reaction between 2,3-dibromo-1,3-butadiene and maleic anhydride has been studied by means of multisurface adiabatic reactive molecular dynamics and the PhysNet neural network architecture. This system is used as a prototype…
A diene-transmissive hetero-Diels-Alder strategy, grounded in previous experimental works and employing boronated dienophiles, is proposed for the synthesis of boron-bearing octahydroquinolines. To assess its feasibility, three…
Conformational isomers or conformers of molecules play a decisive role in chemistry and biology. However, experimental methods to investigate chemical reaction dynamics are typically not conformer-sensitive. Here, we report on a gas-phase…
Cooling molecules in the gas phase is important for precision spectroscopy, cold molecule physics, and physical chemistry. Measurements of conformational relaxation cross sections shed important light on potential energy surfaces and energy…
We estimate the dipole radiation emitted in fusion processes. We show that a classical bremsstrahlung approach can account for both the preequilibrium and the thermal photon emission. We give an absolute evaluation of the pre-equilibrium…
The discerning behavior of living systems relies on accurate interactions selected from the lot of molecular collisions occurring in the cell. To ensure the reliability of interactions, binding partners are classically envisioned as finely…
The study of cycloaddition mechanisms is central to the fabrication of extended sp2 carbon nanostructures. Reaction modeling in this context has focused mostly on putative, energetically preferred, exothermic products with limited…
We report the generation, trapping and sympathetic cooling of individual conformers of molecular ions with the example of cis- and trans-meta-aminostyrene. Following conformationally selective photoionization, the incorporation of the…
We analyze the conformational dynamics and statistical properties of an active polymer model. The polymer is described as a freely-jointed bead-rod chain subject to stochastic active force dipoles that act on the suspending solvent where…
An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…
We propose the construction of a set of quantum hydrodynamics equations for the Bose-Einstein condensate (BEC) where atoms have electric dipole moment (EDM). The contribution of the dipole-dipole interactions (DDI) to the Euler equation is…
We investigate a trapping mechanism for passive Brownian particles based on mixtures with self-propelled dipolar colloids. Active dipoles, whose magnetic moment is oriented perpendicularly to their propulsion direction, spontaneously form…
The molecule 1,3-butadiene (CH2CHCHCH2) could play a key role in the synthesis of the cyclic molecules cyclopentadiene and benzene in cold dense clouds. Since 1,3-butadiene is non-polar, we searched for its cyano derivative, which exists in…
Diborane (B$_2$H$_6$) is a promising molecular precursor for atomic precision p-type doping of silicon that has recently been experimentally demonstrated [T. {\v{S}}kere{\v{n}}, \textit{et al.,} Nature Electronics (2020)]. We use density…
Bio-orthogonal click chemistry based on [3 + 2] dipolar cycloadditions has had a profound impact on the field of biochemistry and significant effort has been devoted to identify promising new candidate reactions for this purpose. To gauge…