𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio molecular orbital study of the tautomerism of 4-hydroxy-2-pyridinone

✍ Scribed by H. Bernhard Schlegel

Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
355 KB
Volume
22
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Ab initio calculations were performed on 2,4‐pyridinediol, 4‐hydroxy‐2‐pyridinone, and 2hydroxy‐4‐pyridinone at the HF/3‐21__G__ level with full geometry optimization. Two conformations of the hydroxyl group were considered for each tautomer. Corrections for polarization functions, electron correlation, and zero point energy were made by comparison with previous calculations on 2‐ and 4‐pyridinone tautomerism which included these contributions. The most stable structure is 4‐hydroxy‐2‐pyridinone, in agreement with experiment. Relative to 4‐hydroxy‐2‐pyridinone, the energies of the other tautomers are estimated to be 1.9 kcal/mol for 2,4‐pyridinediol and 8.9 kcal/mol for 2‐hydroxy‐4‐pyridinone. These are in accord with the experimental values 0.3 ± 1.9 and 10.6 ± 1.9 kcal/mol, respectively, deduced from equilibration studies of the tautomeric methyl derivatives.

📜 SIMILAR VOLUMES

An AB initio molecular orbital study of
An AB initio molecular orbital study of the PF2 radical
✍ J.C. Cobb; A. Hinchliffe 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 129 KB

Kcccivud 4 Ocrobcr I97 3 Gaussian orbital calculations 01. the ESR coupling consrunts in the PI-2 radical arc prescnred, in cscellcnt agree mcnt with experiment.

Ab initio molecular orbital study of 1-f
Ab initio molecular orbital study of 1-fluorosilatrane
✍ G. I. Csonka; P. Hencsei 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 828 KB

## Abstract The molecular geometry of 1‐fluorosilatrane was optimized fully by restricted Hartree–Fock (HF) calculations using the 3‐21G, 3‐21G(__d__) and 6‐31G(__d__) basis sets, with the aim of locating the positions of the local minima on the energy hypersurface. The optimized geometries were co

Ab initio molecular orbital study of dim
Ab initio molecular orbital study of dimer CHF3
✍ Anthony Popowicz; Takanobu Ishida 📂 Article 📅 1981 🏛 Elsevier Science 🌐 English ⚖ 413 KB

Various dlmer configurations of iluoroform have been mdied by means of the GAUSSIAN-70 &on&n usmg the rnmlmal STO-3G basis set The largest dunenzation energy, 0 68 kul/mol. occurs in an end-to-end bnear geometry wth a H...F distance. of 2 3 A and the electron donor molecule tilted at 45O with respec

Ab initio molecular orbital studies of s
Ab initio molecular orbital studies of sigmatropic rearrangements
✍ Willem J. Bouma; Mark A. Vincent; Leo Radom 📂 Article 📅 1978 🏛 John Wiley and Sons 🌐 English ⚖ 438 KB

## Abstract __Ab initio__ molecular‐orbital theory with the STO‐3G and 4‐31 G basis sets has been used to study the 1,3‐sigmatropic hydrogen rearrangements: propene→propene, formic acid→formic acid, and vinyl alcohol→acetaldehyde, and the1,5‐shifts:1,3‐pentadiene→ 1,3‐pentadiene and β‐hydroxyacrole

Ab initio molecular orbital studies of p
Ab initio molecular orbital studies of polyethylene deformation
✍ A. L. Brower; J. R. Sabin; B. Crist; M. A. Ratner 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 207 KB

## Abstract A molecular LCAO Hartree‐Fock procedure was used to calculate total energies of axially stretched normal paraffins containing up to nine carbon atoms. The results are used to model the mechanical properties of polyethylene.