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Infrared spectrum and UV-induced photochemistry of matrix-isolated 5-methoxy-1-phenyl-1H-tetrazole

Paper ID Volume ID Publish Year Pages File Format Full-Text
28627 44082 2006 9 PDF Available
Title
Infrared spectrum and UV-induced photochemistry of matrix-isolated 5-methoxy-1-phenyl-1H-tetrazole
Abstract

The molecular structure, vibrational spectra and photochemistry of 5-methoxy-1-phenyl-1H-tetrazole (5MPT) were studied by matrix isolation infrared spectroscopy and DFT(B3LYP)/6-311++G(d,p) calculations. According to the calculations, only one double degenerated-by-symmetry minimum exists in the ground state PES of the compound. In this structure, the dihedral angle between the two rings (phenyl and tetrazole) is ca. 30°, whereas the methoxyl group stays nearly in the plane of the tetrazole ring. In consonance with the theoretical predictions, only one molecular species was experimentally observed in the as-deposited argon matrices. Theoretical calculations were also used to help in assignment of the experimental spectrum of the compound, the calculated spectrum showing a very good agreement with the experimental data. In situ UV-irradiation (λ > 235 nm) of the matrix-isolated 5MPT induced unimolecular decomposition of the compound, which led mainly to production of methylcyanate and phenylazide, this latter further reacting to yield, as final product, 1-aza-1,2,4,6-cycloheptatetraene. 3-Methoxy-1-phenyl-1H-diazirene was also observed experimentally as minor product, resulting from direct elimination of molecular nitrogen from 5MPT.

Keywords
5-Methoxy-1-phenyl-1H-tetrazole; 3-Methoxy-1-phenyl-1H-diazirene; Phenylazide; 1-Aza-1,2,4,6-cycloheptatetraene; Methylcyanate; Tetrazole ring cleavage; Matrix isolation IR spectroscopy; DFT(B3LYP)/6-311++G(d,p) calculations
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Infrared spectrum and UV-induced photochemistry of matrix-isolated 5-methoxy-1-phenyl-1H-tetrazole
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Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 180, Issues 1–2, 15 May 2006, Pages 175–183
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