Theoretical study of the triangular bonding complex formed by carbon tetrabromide, a halide, and a solvent molecule in the gas phase

An abinitio MO calculation is made for the H+(acetone)n and H+(DMSO)n gas-phase clusters. In the "shells" of n = 2, the cationic nature for the attack of the third solvent molecule is dispersed to the methyl hydrogens and the S atom (in DMSO) as well as to the proton. This leads to the small difference of stability for several geometries of n = 3. A noticeable disagreement between experimental and calculated energies for n = 1 → 2 in H+(DMSO)n is discussed.

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Theoretical study of the gas-phase interaction between a chloride ion and a solvent molecule

Chemical Physics Letters ◽

10.1016/0009-2614(82)80098-5 ◽

1982 ◽

Vol 92 (2) ◽

pp. 172-174 ◽

Cited By ~ 15

Author(s):

S. Yamabe ◽

N. Ihira ◽

K. Hirao

Keyword(s):

Gas Phase ◽

Theoretical Study ◽

Solvent Molecule ◽

Chloride Ion ◽

Phase Interaction

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Gas-Phase Clustering of NO+ with H2S and H2O

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc20071122 ◽

2007 ◽

Vol 72 (8) ◽

pp. 1122-1138 ◽

Cited By ~ 2

Author(s):

Milan Uhlár ◽

Ivan Černušák

Keyword(s):

Hydrogen Bonds ◽

Water Molecule ◽

Gas Phase ◽

Saddle Points ◽

Solvent Molecule ◽

Local Minima ◽

Additional Water ◽

Three Body ◽

Rain Formation ◽

Stable Structures

The complex NO+·H2S, which is assumed to be an intermediate in acid rain formation, exhibits thermodynamic stability of ∆Hº300 = -76 kJ mol-1, or ∆Gº300 = -47 kJ mol-1. Its further transformation via H-transfer is associated with rather high barriers. One of the conceivable routes to lower the energy of the transition state is the action of additional solvent molecule(s) that can mediate proton transfer. We have studied several NO+·H2S structures with one or two additional water molecule(s) and have found stable structures (local minima), intermediates and saddle points for the three-body NO+·H2S·H2O and four-body NO+·H2S·(H2O)2 clusters. The hydrogen bonds network in the four-body cluster plays a crucial role in its conversion to thionitrous acid.

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Photoelectron Spectroscopy and Theoretical Study of AlnC5-/0 (n = 1-5) clusters: Structural Evolution, Relative Stability of Star-Like Cluster, and Planar Tetracoordinate Carbon Structure

Physical Chemistry Chemical Physics ◽

10.1039/d0cp06081j ◽

2021 ◽

Author(s):

Chao-Jiang Zhang ◽

Peng Wang ◽

Xi-Ling Xu ◽

Hong-Guang Xu ◽

Weijun Zheng

Keyword(s):

Gas Phase ◽

Photoelectron Spectroscopy ◽

Relative Stability ◽

Theoretical Study ◽

Structural Evolution ◽

Carbon Structure ◽

Anion Photoelectron Spectroscopy

The AlnC5- (n = 1-5) clusters were detected in the gas-phase and were investigated by mass-selected anion photoelectron spectroscopy. The structures of AlnC5-/0 (n = 1-5) were explored by theoretical...

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