On the influence of the water electrostatic field on the amide group vibrational frequencies
Journal of Chemical Physics, ISSN: 0021-9606, Vol: 121, Issue: 16, Page: 7545-7548
2004
- 37Citations
- 13Captures
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Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
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Metrics Details
- Citations37
- Citation Indexes37
- CrossRef37
- 37
- Captures13
- Readers13
- 13
Article Description
The spectra of clusters of N-methylacetamide (NMA) with water molecules was analyzed for testing the performance of fixed-charged approximation. At constant electrostatic potential, dispersion of vibrational frequencies was compared to distribution caused by geometry fluctuations. The point-charge electrostatic field was found to reproduce the solvent frequency shifts for NMA-water clusters of variable sizes and shapes, which was confirmed by extended tests. A set of electrostatic potentials on NMA atoms coming from water partial charges was obtained as average over the 11 configurations. The results show that for the NMA/HO systems, the point charge approximation reproduces the influence of the solvent on the solute.
Bibliographic Details
AIP Publishing
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