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.

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