scholarly journals NMR of hydrogen bonding in cold-shock protein A and an analysis of the influence of crystallographic resolution on comparisons of hydrogen bond lengths

2001 ◽  
Vol 10 (9) ◽  
pp. 1856-1868 ◽  
Author(s):  
Andrei T. Alexandrescu ◽  
Doug R. Snyder ◽  
Frits Abildgaard
2015 ◽  
Vol 112 ◽  
pp. 15-20 ◽  
Author(s):  
Antje Lindae ◽  
Raphael J. Eberle ◽  
Icaro P. Caruso ◽  
Monika A. Coronado ◽  
Fabio R. de Moraes ◽  
...  

2010 ◽  
Vol 402 (4) ◽  
pp. 693-698 ◽  
Author(s):  
Gabriella D’Auria ◽  
Carla Esposito ◽  
Lucia Falcigno ◽  
Luisa Calvanese ◽  
Emanuela Iaccarino ◽  
...  

2008 ◽  
Vol 9 (2) ◽  
pp. 290-301 ◽  
Author(s):  
Victor A. Jaravine ◽  
Klara Rathgeb-Szabo ◽  
Andrei T. Alexandrescu

1994 ◽  
Vol 59 (6) ◽  
pp. 1251-1260 ◽  
Author(s):  
Michal Bureš ◽  
Jaroslav Bezus

The semiempirical methods MNDO/M, AM1 and PM3 were applied to the study of hydrogen bonds in carboxylic acids. The calculated hydrogen bond lengths and enthalpies of dimerization were compared with experimental data. The AM1 method fails to properly describe systems with strong hydrogen bonds. The PM3 method predicts the hydrogen bond lengths correctly but underestimates systematically the enthalpies of dimerization. MNDO/M appears to be a promising method for the treatment of association of carboxylic acids.


2010 ◽  
Vol 29 (2) ◽  
pp. 136-142 ◽  
Author(s):  
Youn Hong Jung ◽  
Ji-Yeun Yi ◽  
Hyun Jung Jung ◽  
Yoo Kyung Lee ◽  
Hong Kum Lee ◽  
...  

Author(s):  
Dikima Bibelayi ◽  
Albert S. Lundemba ◽  
Frank H. Allen ◽  
Peter T. A. Galek ◽  
Juliette Pradon ◽  
...  

In recent years there has been considerable interest in chalcogen and hydrogen bonding involving Se atoms, but a general understanding of their nature and behaviour has yet to emerge. In the present work, the hydrogen-bonding ability and nature of Se atoms in selenourea derivatives, selenoamides and selones has been explored using analysis of the Cambridge Structural Database andab initiocalculations. In the CSD there are 70 C=Se structures forming hydrogen bonds, all of them selenourea derivatives or selenoamides. Analysis of intramolecular geometries andab initiopartial charges show that this bonding stems from resonance-induced Cδ+=Seδ−dipoles, much like hydrogen bonding to C=S acceptors. C=Se acceptors are in many respects similar to C=S acceptors, with similar vdW-normalized hydrogen-bond lengths and calculated interaction strengths. The similarity between the C=S and C=Se acceptors for hydrogen bonding should inform and guide the use of C=Se in crystal engineering.


2015 ◽  
Vol 13 (33) ◽  
pp. 8852-8868 ◽  
Author(s):  
Michael G. Siskos ◽  
Andreas G. Tzakos ◽  
Ioannis P. Gerothanassis

Ab initio calculations of O–H⋯O and O–H⋯−O 1H chemical shifts provide accurate electronic description of hydrogen bonding and sensitive measure of hydrogen bond lengths.


2018 ◽  
Vol 148 (12) ◽  
pp. 123336 ◽  
Author(s):  
Sven Schneider ◽  
Hauke Paulsen ◽  
Kim Colin Reiter ◽  
Erik Hinze ◽  
Cordelia Schiene-Fischer ◽  
...  

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