The correlations between experimental and DFT(B3LYP)/6-31++G** calculated parameters for a series of closed H-bonded complexes between a water molecule and a purine or pyrimidine base were investigated. Regular relationship was observed between the calculated H-bond distance and the H-bond angle. It was shown that the DFT(B3LYP)/6-31++G** method is a very suitable method to predict trends in the parameters related to H-bonding.
- Closed H-bonded complexes
- DFT(B3LYP)/6-31++G** calculations
- Matrix-isolation FT-IR spectroscopy
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