Ab initio study of the hydrogen bond in [H3N-H...NH3]+

1972 ◽  
Vol 94 (24) ◽  
pp. 8301-8308 ◽  
Author(s):  
Peter Merlet ◽  
Sigrid D. Peyerimhoff ◽  
Robert J. Buenker
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
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.

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

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.

Supramolecular structure of 1H-pyrazoles in the solid state: a crystallographic and ab initio study

2000 ◽  
Vol 56 (6) ◽  
pp. 1018-1028 ◽  
Author(s):  
Concepción Foces-Foces ◽  
Ibon Alkorta ◽  
José Elguero
Keyword(s):  
Hydrogen Bond ◽  
Solid State ◽  
Secondary Structure ◽  
Ab Initio ◽  
Relative Stability ◽  
Quaternary Structure ◽  
Quantitative Model ◽  
Pyrazole Derivatives ◽  
Donor Group ◽  
Ab Initio Study

The secondary structure of 1H-unsubstituted pyrazole derivatives bearing only one hydrogen donor group and one or more acceptor groups has been analyzed in terms of some descriptors representing the substituents at C3 and C5. The substituent at C4 appears to affect mainly the tertiary or quaternary structure of these compounds. The proposed semi-quantitative model, which explains most hydrogen-bonded motifs as a combination of the effects of substituents at C3 and C5, has also been examined as a function of the steric and polarizability effects of these substituents represented by molar refractivity. The model also applies to other five-membered rings (1,2,4-triazoles, 1,2,4-diazaphospholes and 1,2,4-diazaarsoles). Furthermore, ab initio calculations at RHF/6-31G* have been performed to discover the relative stability of three of the four hydrogen-bond patterns displayed by several symmetrical pyrazoles (dimers, trimers, tetramers). The fourth motif, catemers, has only been discussed geometrically.

scholarly journals Accurate ab Initio Study on the Hydrogen-Bond Pairs in Protein Secondary Structures

2007 ◽  
Vol 3 (4) ◽  
pp. 1527-1537 ◽  
Author(s):  
Zhi-Xiang Wang ◽  
Chun Wu ◽  
Hongxing Lei ◽  
Yong Duan
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Secondary Structures ◽  
Ab Initio Study ◽  
Protein Secondary Structures
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