Cooperative influence of water binding to peptides by NH···OH2 and CO···HOH hydrogen bonds: Study by Ab Initio calculations

2011 ◽  
Vol 112 (10) ◽  
pp. 2336-2341 ◽  
Author(s):  
Chang-Liang Sun ◽  
Chang-Sheng Wang
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Water Binding ◽  
Influence Of Water

Cooperative Enhancement of Water Binding to Crownophane by Multiple Hydrogen Bonds:  Analysis by High Level ab Initio Calculations

2001 ◽  
Vol 123 (18) ◽  
pp. 4255-4258 ◽  
Author(s):  
Seiji Tsuzuki ◽  
Hirohiko Houjou ◽  
Yoshinobu Nagawa ◽  
Midori Goto ◽  
Kazuhisa Hiratani
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Water Binding ◽  
High Level ◽  
Multiple Hydrogen Bonds

Competition and conversion between pnicogen bonds and hydrogen bonds involving prototype organophosphorus compounds

2021 ◽  
Author(s):  
Xinyue Jing ◽  
Yanli Zeng ◽  
Xueying Zhang ◽  
Lingpeng Meng ◽  
Xiaoyan Li
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Organophosphorus Compounds ◽  
Pnicogen Bonds

Ab initio calculations have been performed to investigate the competition and conversion between the pnicogen bonds and hydrogen bonds in the complexes containing prototype organophosphorus compounds RPO2 (R = CH3...

Theoretical Studies on the Effect of N-Substitution on the Hydrogen Bonds of Metal Ion/Water/Amide Complexes

1984 ◽  
Vol 39 (7) ◽  
pp. 686-691
Author(s):  
Kritsana P. Sagarik ◽  
Bernd M. Rode
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bonds ◽  
Metal Ions ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Metal Ion ◽  
Basis Set ◽  
Theoretical Studies ◽  
Backbone Atoms ◽  
Atomic Populations

The effect of N-substitution on the hydrogen bonds of metal ion/water/amide complexes is studied on Li+/N-methylformamide-water as an example. Using the energies and Mulliken atomic populations derived from ab initio calculations with minimal GLO basis set, the Li+/Nmethyl formamide-water and Li+/formamide-water complexes are compared. The transference of the effect of metal ions along the molecular structure seems to have a profound relationship to the bond polarizabilities of the backbone atoms. This can be discussed qualitatively in terms of changes in the Mulliken atomic publications.

Do Aurophilic Interactions Compete against Hydrogen Bonds? Experimental Evidence and Rationalization Based on ab Initio Calculations

2002 ◽  
Vol 124 (23) ◽  
pp. 6781-6786 ◽  
Author(s):  
Antonio Codina ◽  
Eduardo J. Fernández ◽  
Peter G. Jones ◽  
Antonio Laguna ◽  
José M. López-de-Luzuriaga ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Experimental Evidence ◽  
Aurophilic Interactions

Die Kristallstrukturen von PHF4, PH2F3 und PHF2. Moden molekularer Packung bei tiefer Temperatur [1] / The Crystal Structures of PHF4, PH2F3 and PHF2. Molecular Packing Modes at Low Temperature

1997 ◽  
Vol 52 (9) ◽  
pp. 1051-1054 ◽  
Author(s):  
Martin Frank Klapdor ◽  
Helmut Beckers ◽  
Wolfgang Poll ◽  
Dietrich Mootz
Keyword(s):  
Low Temperature ◽  
Hydrogen Bonds ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Crystal Structures ◽  
Molecular Packing ◽  
Gas Phases ◽  
Weak Hydrogen Bonds

The title com pounds have been prepared in partly new ways and their crystal structures determined. The molecular geometries are found similar to those of the respective gas phases and those obtained by ab initio calculations. On the intermolecular level, there are indications of weak hydrogen bonds P-H···F in all three structures and of likewise weak fluorine bridges P-F···P in PH2F3 and PHF2 with the latter further featuring a close P···P contact.

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