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Quantum Chemistry

Studies on molecular structure and tautomerism of a vitamin B6 analog with density functional theory.

PubMed
Authors: Sahoo SK, Sharma D, Bera RK

Year

2012

Paper ID

12247

Status

Peer-reviewed

Abstract Read

~2 min

Abstract Words

125

Citations

13

Abstract

This work presents a computational study on the molecular structure and tautomeric equilibria of a novel Schiff base L derived from pyridoxal (PL) and o-phenylenediamine by using the density functional method B3LYP with basis sets 6-31 G(d,p), 6-31++G(d,p), 6-311 G(d,p) and 6-311++G(d,p). The optimized geometrical parameters obtained by B3LYP/6-31 G(d,p) method showed the best agreement with the experimental values. Tautomeric stability study of L inferred that the enolimine form is more stable than its ketoenamine form in both gas phase and solution. However, protonation of the pyridoxal nitrogen atom (LH) have accelerated the formation of ketoenamine form, and therefore, both ketoenamine and enolimine forms could be present in acidic media.

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  • This work presents a computational study on the molecular structure and tautomeric equilibria of a novel Schiff base L derived from pyridoxal (PL) and o-phenylenediamine by...

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References & Citation Signals

[1] DOI https://doi.org/10.1007/s00894-011-1214-1 [2] Publisher https://pubmed.ncbi.nlm.nih.gov/21877155/

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