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Updated: Jul 16, 2026
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Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
Published on: March 29, 2016
Estimation on the individual hydrogen-bond strength in molecules with multiple hydrogen bonds
Hao Dong1, Weijie Hua, Shuhua Li
1School of Chemistry and Chemical Engineering, Institute of Theoretical and Computational Chemistry, Lab of Mesoscopic Chemistry, Nanjing University, Nanjing, 210093, People's Republic of China.
The Journal of Physical Chemistry. A
|March 29, 2007
Summary
A novel atom-replacement method quantifies individual hydrogen bond (HB) strengths in complex systems. This approach helps identify key factors influencing binding energies in molecules like DNA base pairs.
Area of Science:
- Computational chemistry
- Molecular interactions
- Biophysics
Background:
- Intermolecular hydrogen bonds (HBs) are crucial for molecular recognition and stability.
- Quantifying individual HB contributions in systems with multiple HBs remains challenging.
Purpose of the Study:
- To develop a simple atom-replacement approach for estimating individual HB contributions.
- To validate the method and apply it to biologically relevant systems.
Main Methods:
- A novel atom-replacement technique is proposed.
- The method is validated using formamide homodimers.
- Calculations were performed on adenine-thymine and guanine-cytosine base pairs, and quadruply hydrogen-bonded dimers.
Main Results:
- The atom-replacement approach successfully estimates individual HB contributions.
- The relative strengths of HBs in multiple HB systems can be distinguished.
- Key factors contributing to total binding energies are identified.
Conclusions:
- The proposed method provides a straightforward way to analyze complex hydrogen bonding.
- This technique aids in understanding the energetic contributions of individual HBs in various molecular systems.
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