Competition between C-H⋯S and S-H⋯Cl H-bonds in a CHCl-HS complex: a combined matrix isolation IR spectroscopic and quantum chemical investigation.

H-bonded complexes between CHCl and HS have been studied in a cold and inert argon matrix using IR spectroscopy. Both molecules were found to act as both a H-bond donor and acceptor, resulting in two different conformers. The more stable one (binding energy 3.

Revisiting the IR Spectra of HS in an Argon Matrix: Identification of (HS) ( ≤ 4) Clusters via the Spectral Assignment of Transitions.

Small-molecular clusters of HS up to tetramer have been experimentally identified in a cold and solid argon matrix by the spectral assignment of fundamental transitions for different HS:argon mixing ratios. Normal-mode frequency calculations at the MP2-CP/aug-cc-pV(Q + d)Z level have been used to support the spectral assignments. In addition, modulations in relative populations of different clusters due to the annealing of the deposited matrix and the preheating of the HS-argon gas mixture before deposition reinforced the spectral assignments.

A unified cost-effective method for the construction of reliable potential energy surfaces for HS and HO clusters.

A DFT-based methodology has been used to construct the potential energy surface of H2S clusters up to pentamers. Geometrical parameters and energetics show very good agreement with the existing experimental and high-level theoretical results. Distinct stable conformers of three dimers, six trimers, eleven tetramers and twenty-three pentamers have been identified.

Impact of donor acidity and acceptor anharmonicity on v spectral shifts in O-H···O=C H-bonded ketone-alcohol complexes: An IR spectroscopic investigation.

O-H···O=C Hydrogen bonding (H-bonding) results in spectral shifts in both ν and ν modes. A large number of investigations exist in literature that focuses on how the spectral shifts vary with certain properties of the donors and acceptors. However information on how the magnitude of spectral shift is dictated individually by the donor and acceptor is not yet clear to us.

Ammonolysis as an important loss process of acetaldehyde in the troposphere: energetics and kinetics of water and formic acid catalyzed reactions.

The reaction of ammonia with acetaldehyde as a potential source of 1,1-aminoethanol in the troposphere has been investigated by electronic structure and chemical kinetics calculations. The reaction was found to involve very high activation energy and consequently the rate coefficient value was found to be too small to have any significant atmospheric implication. Therefore, the catalytic effects of water (monomer and dimer) and formic acid on the reaction have also been studied.

Influence of Ammonia and Water on the Fate of Sulfur Trioxide in the Troposphere: Theoretical Investigation of Sulfamic Acid and Sulfuric Acid Formation Pathways.

Reaction of ammonia with SO as a potential source of sulfamic acid in the troposphere has been investigated by means of electronic structure and chemical kinetic calculations. Besides, the hydrolysis reaction, which is known to be a major atmospheric decay channel of SO, has also been investigated. The catalytic effects of ammonia and water on both the reactions have been studied.