Microsolvation and hydrogen bond interactions in Glycine Dipeptide: Molecular dynamics and density functional theory studies

2012 ◽  
Vol 35 ◽  
pp. 11-20 ◽  
Author(s):  
Balasubramaniam Yogeswari ◽  
Ramasamy Kanakaraju ◽  
Subramaniam Boopathi ◽  
Ponmalai Kolandaivel
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Density Functional ◽  
Functional Theory ◽  
Hydrogen Bond Interactions

DENSITY FUNCTIONAL THEORY STUDY ON THE IONIZATION POTENTIALS AND ELECTRON AFFINITIES OF ADENINE–FORMAMIDE COMPLEXES

2009 ◽  
Vol 08 (02) ◽  
pp. 187-201 ◽  
Author(s):  
KE TANG ◽  
HAI-TAO SUN ◽  
ZHENG-YU ZHOU ◽  
ZHI-ZHONG WANG
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Density Functional ◽  
Electron Attachment ◽  
Ionization Potentials ◽  
Electron Affinities ◽  
Electron Detachment ◽  
Functional Theory ◽  
Hydrogen Bond Interactions ◽  
The Density Functional Theory

The effects of hydrogen bond interactions upon ionization potentials (IPs) and electron affinities (EAs) of adenine–formamide (AF) complexes have been investigated employing the density functional theory B3LYP. It is found that the hydrogen bond interactions between adenine and formamide play a more important role in the process of electron attachment than in the process of electron detachment. Meanwhile, the hydrogen bond interactions facilitate the adiabatical electron detachment and attachment but have different effects on the vertical electron detachment and attachment with different positions of formamide. Furthermore, when the complexes were dissociated to the free monomers, the processes AF - → A - + F and AF + → A + + F are energetically preferable for AF- and AF+, respectively.

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