Ab Initio Study of the Hydrogen Bond and Proton Transfer in 2-(2‘-Hydroxyphenyl)benzothiazole and 2-(2‘-Hydroxyphenyl)bezimidazole

1998 ◽  
Vol 102 (9) ◽  
pp. 1560-1567 ◽  
Author(s):  
M. A. Ríos ◽  
M. C. Ríos
Keyword(s):  
Hydrogen Bond ◽  
Proton Transfer ◽  
Ab Initio ◽  
Ab Initio Study

Ab initio study of the structure of the hydrogen maleate anion

1993 ◽  
Vol 71 (3) ◽  
pp. 303-306 ◽  
Author(s):  
Miguel A. Ríos ◽  
Jesús Rodríguez
Keyword(s):  
Hydrogen Bond ◽  
Proton Transfer ◽  
Ab Initio ◽  
Electron Correlation ◽  
Basis Set ◽  
Ab Initio Methods ◽  
Ab Initio Study ◽  
Barrier Heights ◽  
Minimum Potential ◽  
Complete Optimization

The hydrogen maleate ion was studied by ab initio methods with complete optimization at the 3-21G, 6-31G, 6-31G**, and 6-31+G(2d,1p) levels. To study the influence of electron correlation, MP2 calculations have been done for the 6-31G** geometry. All calculations at the HF level predicted an asymmetric hydrogen bond with a double minimum potential governing transfer between the two equivalent structures. Moreover, both asymmetry and proton transfer barrier increase systematically with the power of the basis set used, with calculated barrier heights of 0.12 (3-21G), 1.59 (6-31G), 1.64 (6-31G**), and 2.00 kcal/mol (6-31+G). Only the introduction of the electron correlation at the MP2 level seems to predict a single minimum potential.

Ab Initio Study of the Carbon-to-Carbon Identity Proton Transfer from Ketene to Its Anion in the Gas Phase

2001 ◽  
Vol 123 (10) ◽  
pp. 2430-2431 ◽  
Author(s):  
Claude F. Bernasconi ◽  
Philip J. Wenzel
Keyword(s):  
Proton Transfer ◽  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Study

Ab initio study of the intramolecular proton transfer in dihydroxyanthraquinones

2001 ◽  
Vol 542 (1-3) ◽  
pp. 63-77 ◽  
Author(s):  
M.L Ferreiro ◽  
J Rodrı́guez-Otero
Keyword(s):  
Proton Transfer ◽  
Ab Initio ◽  
Intramolecular Proton Transfer ◽  
Ab Initio Study

An ab initio Study on the Hydrogen Bond Energies of Nucleic Acid Basepairs: Adenine-Uracil Watson-Crick and Guanine-Uracil Wobble Basepairs

Heterocycles ◽  
2000 ◽  
Vol 52 (3) ◽  
pp. 1047 ◽  
Author(s):  
Tadafumi Uchimaru ◽  
Shun-ichi Kawahara
Keyword(s):  
Hydrogen Bond ◽  
Nucleic Acid ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Bond Energies ◽  
Hydrogen Bond Energies

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.

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

Proton transfer in the HCOOH·CH3NH2 complex. Ab initio study with various basis sets and solvent reaction field

1989 ◽  
Vol 198 ◽  
pp. 461-473 ◽  
Author(s):  
Milan Hodošček ◽  
Dušan Hadži
Keyword(s):  
Proton Transfer ◽  
Ab Initio ◽  
Basis Sets ◽  
Ab Initio Study ◽  
Reaction Field

Matrix Isolation Infrared and ab Initio Study of the 1:1 Complexes of Bromocyclopropane with NH3and (CH3)3N:  Evidence for a Novel C−H···N Hydrogen Bond

1999 ◽  
Vol 103 (23) ◽  
pp. 4572-4579 ◽  
Author(s):  
Brooke L. Bedell ◽  
Leah Goldfarb ◽  
Erin R. Mysak ◽  
Cindy Samet ◽  
Andy Maynard
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Matrix Isolation ◽  
Ab Initio Study
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