Issue 9, 2005
From the journal:

Physical Chemistry Chemical Physics

Matrix-isolation and computational study of salicylhydroxamic acid and its photochemical degradation†

Agnieszka Kaczor,a   Jan Szczepanski,b   Martin Valab  and  Leonard M. Proniewicz*ac  

* Corresponding authors

a Faculty of Chemistry, Jagiellonian University, ul. Ingardena 3, Kraków, Poland
E-mail: proniewi@chemia.uj.edu.pl
Fax: +48 12 634 05 15
Tel: +48 12 633 63 77 int. 2253

b Department of Chemistry and Center for Chemical Physics, University of Florida, Gainesville, USA

c Regional Laboratory of Physicochemical Analysis and Structural Research, Jagiellonian University, ul. Ingardena 3, Kraków, Poland

Abstract

The IR absorption spectrum of salicylhydroxamic acid (sha) isolated in an argon matrix at 12–21 K has been recorded. Calculations of all the possible entgegen and zusammen keto conformers of sha have been performed at the B3LYP/6-311++G(d,p) level of theory. The computed energies, optimized structures, and relative abundances show that sha exists in the matrix as the z,z,z,z-conformer [relative to the C–O(–H), C–C(–N), C–N and N–O bonds, respectively] and is stabilized by two intramolecular H-bonds. Photofragmentation of the compound in matrix and methanol–water solution has been obtained by irradiation with visible and ultraviolet light. o-Hydroxyphenylisocyanate is the main photolysis product in an argon matrix, while salicylamide is the primary photolysis product in methanol–water solution.

Graphical abstract: Matrix-isolation and computational study of salicylhydroxamic acid and its photochemical degradation

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Article information

DOI
https://doi.org/10.1039/B418033J
Article type
Paper
Submitted
01 Dec 2004
Accepted
15 Mar 2005
First published
06 Apr 2005

Phys. Chem. Chem. Phys., 2005,7, 1960-1965

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Matrix-isolation and computational study of salicylhydroxamic acid and its photochemical degradation

A. Kaczor, J. Szczepanski, M. Vala and L. M. Proniewicz, Phys. Chem. Chem. Phys., 2005, 7, 1960 DOI: 10.1039/B418033J

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