TY - JOUR
T1 - Hybrid density functionals and ab initio studies of 2-pyridone-H2O and 2-pyridone-(H2O)2
AU - Dkhissi, Ahmed
AU - Adamowicz, Ludwik
AU - Maes, Guido
N1 - Funding Information:
A. Dkhissi acknowledges the KU Leuven Research Council for a Research Fellowship.
PY - 2000/6/30
Y1 - 2000/6/30
N2 - Theoretical calculations have been carried out on the interaction between water and the carbonyl base 2-pyridone. The calculations have been performed with two hybrid density functionals (B3-PW91 and B3-LYP). The comparison with experimental gas phase data as well as with results from the ab initio methods RHF and MP2 shows good performance of these functionals, especially for B3-LYP. Two stable structures were found for the 2-pyridone-H2O complex: the first one is a closed complex with two hydrogen bonds, C=OH-OH-N, while the second structure is an open complex, C=OH-OH. The theoretical results indicate that the closed complex is the most stable one due to a cooperative effect between the two H-bonds. The structure of the 2-pyridone-(H2O)2 heterotrimer is also closed with three hydrogen bonds, C=OH-OH-OH-N.
AB - Theoretical calculations have been carried out on the interaction between water and the carbonyl base 2-pyridone. The calculations have been performed with two hybrid density functionals (B3-PW91 and B3-LYP). The comparison with experimental gas phase data as well as with results from the ab initio methods RHF and MP2 shows good performance of these functionals, especially for B3-LYP. Two stable structures were found for the 2-pyridone-H2O complex: the first one is a closed complex with two hydrogen bonds, C=OH-OH-N, while the second structure is an open complex, C=OH-OH. The theoretical results indicate that the closed complex is the most stable one due to a cooperative effect between the two H-bonds. The structure of the 2-pyridone-(H2O)2 heterotrimer is also closed with three hydrogen bonds, C=OH-OH-OH-N.
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U2 - 10.1016/S0009-2614(00)00474-7
DO - 10.1016/S0009-2614(00)00474-7
M3 - Article
AN - SCOPUS:0000137413
SN - 0009-2614
VL - 324
SP - 127
EP - 136
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -