相关论文: Solvent Effects on the Menshutkin Reaction
The reaction of the acetylene cation (C2H2+) with acetonitrile (CH3CN) is measured in a linear Paul ion trap coupled to a time-of-flight mass spectrometer. C2H2+ and CH3CN are both noted for their astrochemical abundance and predicted…
The low temperature reaction between CN and benzene (C$_6$H$_6$) is of significant interest in the astrochemical community due to the recent detection of benzonitrile, the first aromatic molecule identified in the interstellar medium (ISM)…
In this work, we have estimated self diffusion coefficients along with the binary diffusion coefficients of mixtures of alkane (methane, ethane, propane and n-butane) in SPC/E water(H$_2$O). Molecular dynamics study of a binary mixture of…
The reaction $\bar{\nu}_e + p \to e^+ + n$ is very important for low-energy ($E_\nu \lesssim 60$ MeV) antineutrino experiments. In this paper we calculate the positron angular distribution, which at low energies is slightly backward. We…
Reaction products from the interaction of 6He with 209Bi have been measured at energies near the Coulomb barrier. A 4He group of remarkable intensity, which dominates the total reaction cross section, has been observed. The angular…
We studied the reaction dynamics of a proposed prebiotic reaction theoretically. The chemical process involves acetone cyanohydrin or formalcyanohydrin reacting with hydrosulfide in an aqueous environment. Rate constants and populations of…
For ethylene carbonate on the (100) surface of lithium, we calculate the adsorption energy in two binding motifs as well as the barrier height for a ring-opening decomposition reaction. We validate a scheme for producing results in the…
The isospin equilibration process in multinucleon transfer reaction is investigated by using the improved quantum molecular dynamics model. The collision processes of $^{124}$Xe+$^{208}$Pb at near-barrier energy are studied with different…
1-Alkanol + alkanenitrile systems have been studied by means of the DISQUAC, ERAS and UNIFAC (Dortmund) models. DISQUAC and ERAS parameters for the alkanol/nitrile interactions are reported. DISQUAC describes a whole set of thermodynamic…
Tetragonal Mn-based Heusler compounds feature rich exchange interactions and exotic topological magnetic textures, such as antiskyrmions, complimented by the chiral-type Hall effects. This makes the material class interesting for device…
The aim of the presented work is to analyze the impact of experimentally evaluated reactions of hydrogen abstraction on surfaces of interstellar grains on the chemical evolution of methanol and its precursors on grains and in the gas phase…
We present results of theoretical description and numerical calculation of the dynamics of molecular liquids based on the Reference Interaction Site Model / Mode-Coupling Theory. They include the temperature-pressure(density) dependence of…
Using density functional theory calculations, we have investigated the interlayer cation exchange phenomena in muscovite mica, which is motivated by a necessity to develop flexible high-insulating covering materials. The crystalline…
A gas-phase formation route is proposed for the recently detected propargylimine molecule. In analogy to other imines, such as cyanomethanimine, the addition of a reactive radical (C$_2$H in the present case) to methanimine (CH$_2$NH})…
Cross sections for ($p,t$) two-neutron transfer reactions are calculated in the one-step zero-range distorted-wave Born approximation for the tin isotopes $^{124}$Sn and $^{136}$Sn and for incident proton energies from 15 to 35 MeV.…
Characterization of the participant-zone (PZ) in the $^{129,124}$Xe + $^{112,124}$Sn reaction at the energy range 65-150 MeV/nucleon reveals copious cluster production. A detailed study of the chemical composition as a function of the…
A method for study of charge-transfer interactions between solute molecules and solvent based on the comparison of the ratios of spectral shifts of different electronic transitions in solute molecules in chemically inert solvent is…
Phenanthrene, a three ring aromatic hydrocarbon, is used as a model substance for study of intermolecular interactions in dilute solutions of organic solvents and water by spectroscopic method. Temperature dependencies of shift of the…
The dependence of the proton-to-electron mass ratio, mu, on the local matter density was investigated using methanol emission in the dense dark cloud core L1498. Towards two different positions in L1498, five methanol transitions were…
Mixtures involving nitrobenzene and hydrocarbons, or 1-alkanols and 1-nitroalkane, or nitrobenzene have been investigated based on a whole set of thermophysical properties available in the literature: excess molar functions (enthalpies,…