Abstract
Correlations between selected ab initio predicted and experimentally observed properties of 1:1 H-bonded complexes of pyridines, pyrimidines, and imidazoles with water are investigated. Relationships are found between the experimental properties of proton affinity and water frequency shift, and the ab initio calculated bond distances, interaction energies and water frequency shifts. It is also found that well-defined relations can be established between calculated and observed properties for the pyridine complexes, but these cannot be reliably extended to the other N-base systems. The similarities demonstrate that the presently available ab initio methods are useful in predicting the experimental behaviour of H-bonded systems, but only for closely related molecules.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 315-322 |
| Number of pages | 8 |
| Journal | Journal of Molecular Structure |
| Volume | 410-411 |
| DOIs | |
| State | Published - 1997 |
Fingerprint
Keywords
- Ab initio calculations
- Hydrogen bonding
- Water complexes
ASJC Scopus subject areas
- Structural Biology
- Organic Chemistry
- Physical and Theoretical Chemistry
- Spectroscopy
- Atomic and Molecular Physics, and Optics
Cite this
Correlations between ab initio and experimental data for isolated H-bonded complexes of water with nitrogen bases. / Maes, G.; Smets, J.; Adamowicz, Ludwik; McCarthy, W.; Van Bael, M. K.; Houben, L.; Schoone, K.
In: Journal of Molecular Structure, Vol. 410-411, 1997, p. 315-322.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Correlations between ab initio and experimental data for isolated H-bonded complexes of water with nitrogen bases
AU - Maes, G.
AU - Smets, J.
AU - Adamowicz, Ludwik
AU - McCarthy, W.
AU - Van Bael, M. K.
AU - Houben, L.
AU - Schoone, K.
PY - 1997
Y1 - 1997
N2 - Correlations between selected ab initio predicted and experimentally observed properties of 1:1 H-bonded complexes of pyridines, pyrimidines, and imidazoles with water are investigated. Relationships are found between the experimental properties of proton affinity and water frequency shift, and the ab initio calculated bond distances, interaction energies and water frequency shifts. It is also found that well-defined relations can be established between calculated and observed properties for the pyridine complexes, but these cannot be reliably extended to the other N-base systems. The similarities demonstrate that the presently available ab initio methods are useful in predicting the experimental behaviour of H-bonded systems, but only for closely related molecules.
AB - Correlations between selected ab initio predicted and experimentally observed properties of 1:1 H-bonded complexes of pyridines, pyrimidines, and imidazoles with water are investigated. Relationships are found between the experimental properties of proton affinity and water frequency shift, and the ab initio calculated bond distances, interaction energies and water frequency shifts. It is also found that well-defined relations can be established between calculated and observed properties for the pyridine complexes, but these cannot be reliably extended to the other N-base systems. The similarities demonstrate that the presently available ab initio methods are useful in predicting the experimental behaviour of H-bonded systems, but only for closely related molecules.
KW - Ab initio calculations
KW - Hydrogen bonding
KW - Water complexes
UR - http://www.scopus.com/inward/record.url?scp=0030744119&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0030744119&partnerID=8YFLogxK
U2 - 10.1016/S0022-2860(96)09470-7
DO - 10.1016/S0022-2860(96)09470-7
M3 - Article
AN - SCOPUS:0030744119
VL - 410-411
SP - 315
EP - 322
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
SN - 0022-2860
ER -