scholarly journals Spectroscopic observation of two-center three-electron bonded (hemi-bonded) structures of (H2S)n+ clusters in the gas phase

2017 ◽  
Vol 8 (4) ◽  
pp. 2667-2670 ◽  
Author(s):  
Dandan Wang ◽  
Asuka Fujii
Keyword(s):  
Infrared Spectroscopy ◽  
Ab Initio ◽  
Gas Phase ◽  
Spectroscopic Observation ◽  
The Stability

The presence of a two-center three-electron (2c–3e) bonded (hemi-bonded) ion core in the (H2S)n+ cluster is revealed by infrared spectroscopy combined with ab initio calculations. The stability of the hemi-bonded ion core to solvation is also proved.

Gas-phase detection of the FCO2 radical by millimeter wave and high resolution infrared spectroscopy assisted by ab initio calculations

2003 ◽  
Vol 118 (3) ◽  
pp. 1214-1220 ◽  
Author(s):  
Zdeněk Zelinger ◽  
Pascal Dréan ◽  
Adam Walters ◽  
Juan Ramon Avilès Moreno ◽  
Marcel Bogey ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
High Resolution ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Millimeter Wave ◽  
Phase Detection

Infrared spectroscopy and ab initio study of hydrogen bonded Cl3CD·N(CH3)3 complex in the gas phase

2015 ◽  
Vol 136 ◽  
pp. 95-99 ◽  
Author(s):  
K.S. Rutkowski ◽  
S.M. Melikova ◽  
O.V. Linok ◽  
B. Czarnik-Matusewicz ◽  
M. Rospenk
Keyword(s):  
Infrared Spectroscopy ◽  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Study ◽  
Hydrogen Bonded

Chemical evidence of the stability of praseodymium(v) in gas-phase oxide nitrate complexes

2019 ◽  
Vol 55 (94) ◽  
pp. 14139-14142 ◽  
Author(s):  
Bernardo Monteiro ◽  
Nuno A. G. Bandeira ◽  
Célia Lourenço ◽  
Ana F. Lucena ◽  
José M. Carretas ◽  
...  
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Oxidation State ◽  
Chemical Stability ◽  
Ion Trap ◽  
Quadrupole Ion Trap ◽  
The Stability ◽  
Nitrate Complexes ◽  
Chemical Evidence

The diverse gas-phase reactivity of [LnO2(NO3)2]− complexes with water (Ln = Ce, Pr, Nd), examined in a quadrupole ion trap and complemented by ab initio computations, illuminates the chemical stability of Pr in the unusual +5 oxidation state.

A comparative study of gas phase aromatic desilylation and detertbutylation by charged electrophiles

1988 ◽  
Vol 66 (12) ◽  
pp. 3099-3107 ◽  
Author(s):  
Fulvio Cacace ◽  
M. Elisa Crestoni ◽  
Giulia De Petris ◽  
Simonetta Fornarini ◽  
Felice Grandinetti
Keyword(s):  
Comparative Study ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Mass Spectrometric ◽  
Para Position ◽  
Ring Carbon ◽  
Steric Factors ◽  
Comparable Effect ◽  
The Stability

Aromatic desilylation and detertbutylation by CH5+, C2H5+, i-C3H7+, and t-C4H9+ ions have been studied in the gas phase by mass spectrometric and radiolytic techniques. The higher rate of desilylation than of dealkylation is traced to the step involving the formation of ipso arenium ions, protonated at the ring carbon bearing the SiMe3 or the CMe3 substituent. The latter has been shown by ab initio calculations at the SCF STO-3G level to selectively depress the basicity of the ipso position, hence the stability of the corresponding arenium ion relative to its protomers, e.g. the basicity of the ipso position of PhCMe3 is lower by ca. 11 kcal mol−1 than of the para position. The SiMe3 group has no comparable effect, very close basicities being computed for the para and the ipso position of PhSiMe3. The different effects of the CMe3 and SiMe3 groups are traced to electronic and steric factors.

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