Fingerprints of the hydrogen bond in the photoemission spectra of croconic acid condensed phase: An x-ray photoelectron spectroscopy and ab-initio study

2011 ◽  
Vol 134 (17) ◽  
pp. 174505 ◽  
Author(s):  
F. Bisti ◽  
A. Stroppa ◽  
S. Picozzi ◽  
L. Ottaviano
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Condensed Phase ◽  
Photoelectron Spectroscopy ◽  
Ab Initio Study ◽  
X Ray

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

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.

A Solid-State NMR, X-ray Diffraction, and ab Initio Computational Study of Hydrogen-Bond Structure and Dynamics of Pyrazole-4-Carboxylic Acid Chains

2001 ◽  
Vol 123 (32) ◽  
pp. 7898-7906 ◽  
Author(s):  
Concepción Foces-Foces ◽  
Aurea Echevarría ◽  
Nadine Jagerovic ◽  
Ibon Alkorta ◽  
José Elguero ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Solid State ◽  
Carboxylic Acid ◽  
Ab Initio ◽  
Solid State Nmr ◽  
Computational Study ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure And Dynamics
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