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Theoretical and experimental study of the vertical excitation energies in the ionic and tautomeric forms of 4-aminomethylpyridine

Paper ID Volume ID Publish Year Pages File Format Full-Text
27697 44038 2010 8 PDF Available
Title
Theoretical and experimental study of the vertical excitation energies in the ionic and tautomeric forms of 4-aminomethylpyridine
Abstract

4-Aminomethylpyridine (4-PAM) has been widely used as a model compound to elucidate the mechanisms of biological and biomedical action of the amino derivatives of vitamin B6. By virtue of the presence of two ionizable groups (viz. a pyridine nitrogen and an amino function) in its structure, 4-PAM in solution occurs as various ionic and tautomeric forms in equilibrium. In this work, we optimized the geometries of such forms and found the protonation status of the ionizable groups in 4-PAM to affect the molecular geometry and frontier orbitals. In addition, we determined the experimental electronic excitation energies for each molecular species of 4-PAM from deconvoluted UV–vis spectra. The results thus obtained were compared with their theoretical counterparts as determined from TD-DFT calculations. Based on the outcome, the theoretical methodology used affords correct simulation of electronic excitation energies. The theoretical and experimental results showed that the deprotonation of the pyridine nitrogen has no effect on the energy of the first electronic transition, however it affects its intensity. Additionally, the deprotonation of both pyridine nitrogen and methylamino group increases the number of bands, by increasing the n–π* transitions.

Keywords
Time-dependent density functional theory; DFT calculations; 4-Aminomethylpyridine; Deconvolution of UV–vis spectra; Structural and electronic properties
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Theoretical and experimental study of the vertical excitation energies in the ionic and tautomeric forms of 4-aminomethylpyridine
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Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 209, Issue 1, 1 January 2010, Pages 19–26
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us