Probing the Low-Barrier Hydrogen Bond in Hydrogen Maleate in the Gas Phase:  A Photoelectron Spectroscopy and ab Initio Study

2005 ◽  
Vol 109 (47) ◽  
pp. 10633-10637 ◽  
Author(s):  
Hin-Koon Woo ◽  
Xue-Bin Wang ◽  
Lai-Sheng Wang ◽  
Kai-Chung Lau
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Ab Initio Study

Gas-Phase Tautomerism in the Triazoles and Tetrazoles: A Study by Photoelectron Spectroscopy and ab Initio Molecular Orbital Calculations

1981 ◽  
Vol 36 (11) ◽  
pp. 1246-1252 ◽  
Author(s):  
Michael H. Palmer ◽  
Isobel Simpson ◽  
J. Ross Wheeler
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Photoelectron Spectroscopy ◽  
Relative Stability ◽  
Photoelectron Spectra ◽  
Equilibrium Geometry ◽  
Molecular Orbital Calculations ◽  
Methyl Derivatives

The photoelectron spectra of the tautomeric 1,2,3,- and 1,2,4-triazole and 1,2,3,4-tetrazole systems have been compared with the corresponding N-methyl derivatives. The dominant tautomers in the gas phase have been identified as 2 H-1,2,3-triazole, 1 H-1,2,4-triazole and 2H-tetrazole.Full optimisation of the equilibrium geometry by ab initio molecular orbital methods leads to the same conclusions, for relative stability of the tautomers in each of the triazoles, but the calculations wrongly predict the tetrazole tautomerism.

A photoelectron spectroscopy and ab initio study of B21−: Negatively charged boron clusters continue to be planar at 21

2012 ◽  
Vol 136 (10) ◽  
pp. 104310 ◽  
Author(s):  
Zachary A. Piazza ◽  
Wei-Li Li ◽  
Constantin Romanescu ◽  
Alina P. Sergeeva ◽  
Lai-Sheng Wang ◽  
...  
Keyword(s):  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Ab Initio Study ◽  
Boron Clusters

Gas phase conformational basicity of carvedilol Fragment B, 2(S)-1-(ethylamonium)propane-2-ol: An ab initio study on a protonophoretic of oxidative phosphorylation uncoupling

2003 ◽  
Vol 631 (1-3) ◽  
pp. 251-270 ◽  
Author(s):  
David R.P. Almeida ◽  
Donna M. Gasparro ◽  
Luca F. Pisterzi ◽  
Ladislaus L. Torday ◽  
Andras Varro ◽  
...  
Keyword(s):  
Oxidative Phosphorylation ◽  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Study

Cooperative interaction between hydrogen bond and N···Y interactions (Y = H, Li, F, Cl, and Br): a comparative study

2015 ◽  
Vol 93 (6) ◽  
pp. 626-631
Author(s):  
Zahra Fallah Ebrahimi ◽  
Mehdi D. Esrafili ◽  
Esmail Vessally
Keyword(s):  
Hydrogen Bond ◽  
Comparative Study ◽  
Ab Initio ◽  
Halogen Bond ◽  
Cooperative Interaction ◽  
Ab Initio Study ◽  
Absolute Value ◽  
Lithium Bond ◽  
Cooperative Energy

A comparative ab initio study is performed to investigate the cooperativity between the N···H hydrogen bond and the N···Y interactions in XCN···HCN···YCN complexes, where X = H, F, and Y = H, Li, F, Cl, and Br. To understand the properties of the systems better, the corresponding dimers are also studied. It is found that the lithium bond has a larger influence on the hydrogen bond than vice versa. The shortening of the N···H distances in the trimers is dependent on the strength of the H···Y interactions and they become larger in the order lithium bond > hydrogen bond > halogen bond. The estimated values of cooperative energy Ecoop are all negative with much larger Ecoop in absolute value for the systems including lithium.

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