A computational study on the structures of methylamine-carbon dioxide-water clusters: evidence for the barrier free formation of the methylcarbamic acid zwitterion (CH3NH2+COO-) in interstellar water ices.

  title={A computational study on the structures of methylamine-carbon dioxide-water clusters: evidence for the barrier free formation of the methylcarbamic acid zwitterion (CH3NH2+COO-) in interstellar water ices.},
  author={Hakan Kayi and Ralf I. Kaiser and John D. Head},
  journal={Physical chemistry chemical physics : PCCP},
  volume={13 23},
We investigated theoretically the interaction between methylamine (CH(3)NH(2)) and carbon dioxide (CO(2)) in the presence of water (H(2)O) molecules thus simulating the geometries of various methylamine-carbon dioxide complexes (CH(3)NH(2)/CO(2)) relevant to the chemical processing of icy grains in the interstellar medium (ISM). Two approaches were followed. In the amorphous water phase approach, structures of methylamine-carbon dioxide-water [CH(3)NH(2)/CO(2)/(H(2)O)(n)] clusters (n = 0-20… Expand
A theoretical investigation of the relative stability of hydrated glycine and methylcarbamic acid--from water clusters to interstellar ices.
The findings indicate that methylcarbamic acid is the more stable product from methylamine and carbon dioxide reactions in a water ice, and suggests that methyl carbamic acid likely plays a role in the intermediate steps if glycine is formed in the interstellar medium. Expand
A theoretical investigation of the low energy conformers of the isomers glycine and methylcarbamic acid and their role in the interstellar medium.
It is demonstrated that B3LYP method should provide a reliable and computationally practical approach to modeling these larger systems of glycine or methylcarbamic acid formed in the Interstellar Medium (ISM). Expand
Probing the Reaction Mechanisms Involved in the Decomposition of Solid 1,3,5-Trinitro-1,3,5-Triazinane (RDX) by Energetic Electrons.
A rich, unprecedented chemistry in the condensed phase decomposition of RDX is revealed, which is significantly more complex than the unimolecular gas phase decompositions ofRDX thus leading us closer to an understanding of the decomposition chemistry of nitramine-based explosives. Expand
Kinetics of CO2 capture by carbon dioxide binding organic liquids: Experimental and molecular modelling studies
Abstract In the scope of this work, new carbon dioxide binding organic liquids (CO 2 BOLs) were developed and kinetic parameters in terms of pseudo first-order rate constants for homogenous reactionExpand
Theoretical study on the mechanism of CH3NH2 and O3 atmospheric reaction
AbstractReaction pathways of methylamine with ozone on the singlet potential energy profile have been investigated at the RB3LYP/6-311 ++G (3df–3pd) computational level. Calculated results revealExpand
A theoretical investigation of the plausibility of reactions between ammonia and carbonyl species (formaldehyde, acetaldehyde, and acetone) in interstellar ice analogs at ultracold temperatures.
In addition to describing the structures and energetics of the reactions between formaldehyde, acetaldehyde, and acetone with ammonia, spectroscopic predictions of the observable vibrational features that are expected to be present in ice mixtures of different composition are reported. Expand
Computational Study of the Mechanism, Reaction Rate and Thermochemistry of Atmospheric Oxidation of Methylamine with Singlet Oxygen
The reaction of CH₃NH₂ with O₂ on the singlet potential energy surfaces (PES) was carried out using the B3LYP, CCSD(T) and G3B3 theoretical approaches along with 6-311++G(3df,3pd) basis set. TheExpand
Stable carbamate pathway towards organic–inorganic hybrid perovskites and aromatic imines
Methyl ammonium methyl carbamate (MAC), formulated as CH3NH3+CH3NHCO2−, was synthesized by reacting liquid methylamine with supercritical CO2, and its structure was refined by single-crystal X-rayExpand
DFT studies for the evaluation of amine functionalized polystyrene adsorbents for selective adsorption of carbon dioxide
The interaction of carbon dioxide with four amine functionalized polystyrene based adsorbents was investigated by means of density functional theory (DFT). The structures of the adsorbents andExpand
Theoretical investigation of carbon dioxide capture by aqueous boric acid solution: A termolecular reaction mechanism
Hitherto, boric is suggested and used as a promoter or catalyst for carbon  dioxide capture in various chemical absorption reactions, such as, absorption  by aqueous potassium carbonate solution toExpand


No activation barrier synthetic route of glycine from simple molecules (NH3, CH2, and CO2) via carboxylation of ammonium ylide: a theoretical study by the scaled hypersphere search method
Abstract A new synthetic route of glycine with no activation barriers, NH 3  + CH 2  + CO 2  → H 2 NCH 2 COOH, has been discovered by the scaled hypersurface search method for ab initio potentialExpand
Formation of neutral methylcarbamic acid (CH3NHCOOH) and methylammonium methylcarbamate [CH3NH3+][CH3NHCO2-] at low temperature.
It is shown that amines can react at low temperature in interstellar ices rich in carbon dioxide which are a privileged place of complex molecules formation, before being later released into "hot core" regions. Expand
A Combined Experimental and Theoretical Study on the Formation of the Amino Acid Glycine (NH2CH2COOH) and Its Isomer (CH3NHCOOH) in Extraterrestrial Ices
We have investigated the synthesis of the simplest aminoacid, glycine, by Galactic cosmic-ray particles inExpand
Theoretical studies of CO2(H2O)20,24,28 clusters: stabilization of cages in hydrates by CO2 guest molecules
Abstract Theoretical studies on dodecahedral (20-mer), tetrakaidecahedral (24-mer) and hexakaidecahedral (28-mer) water clusters containing CO2 guest molecules are carried out by optimizing geometryExpand
Glycine and its hydrated complexes: a matrix isolation infrared study.
The hydration of glycine is investigated by comparing the structures of bare glycine to its hydrated complexes, glycine and glycine, and it is shown that anharmonic frequency calculations based on second-order vibrational perturbation theory can generate improved estimates of the experimental frequencies. Expand
How a usual carbamate can become an unusual intermediate: a new chemical pathway to form glycinate in the interstellar medium
Experiments on the thermal reactivity of carbon dioxide (CO2) and methylamine (CH3NH2) are reported and show methylammonium methylcarbamate (CH3NHCOO− CH3NH) and methylcarbamic acid (CH3NHCOOH) areExpand
An ab initio and density functional study of microsolvation of carbon dioxide in water clusters and formation of carbonic acid
Geometry of the CO2–H2O complex and reaction barriers leading to the formation of H2CO3were studied at the RHF/6-311++G**, MP2/6-311++G**, B3LYP/AUG-cc-pVDZ, B3LYP/AUG-cc-pVTZ, MP2/AUG-cc-pVDZ andExpand
Ab initio study on the 1:2 reaction of CO2 with dimethylamine
Abstract The reaction between CO 2 and the dimethylamine molecule in the presence of a second dimethylamine molecule is modeled by the ab initio RHF/3–21G method. Starting from the most stable 1:2Expand
Computational study of glycine-(water)3 complex by density functional method
Abstract Glycine–(water) 3 complexes have been studied by means of B3LYP density functional method using 6-311++G* basis set. In the complex considered here, the three water molecule are eitherExpand
A theoretical study of the effect of basis sets on stationary structures for the addition of carbon dioxide to methylamine: A relation among geometries, energy status, and electronic structures
The carbon dioxide (CO2) to methylamine (CH3NH2) addition reaction is investigated using an ab initio MO method with the aim of obtaining an insight into the relation between transition-stateExpand