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Title: Density functional study of 4-pyrone and 2-pyrone
Authors: Shukla, Piyush K
Ralhan, Sonia
Ray, N K
Issue Date: Jan-2003
Publisher: NISCAIR-CSIR, India
Abstract: Density functional (B3LYP) calculations using 6-31 G* have been made to estimate the bond lengths and angles for 4-pyrone and 2-pyrone. The predicted bond lengths and angles for 4-pyrone are in excellent agreement with experimental results. However for 2-pyrone, two bond angles are in very poor agreement with the experimental results. Results of MP2 calculations are in good agreement with B3LYP results. Here again the two bond angles for 2-pyrone are very poorly predicted. To confirm this the calculations have been repeated with much larger 6-311+G (d,p) basis set. This again does not change our conclusion. The calculated dipole moments and 13C NMR chemical shifts for 4-pyrone and 2-pyrone are in good agreement with experimental results.
Page(s): 7-10
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.42A(01) [January 2003]

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