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Low temperature IR spectroscopy and photochemistry of matrix-isolated α-pyridil

Paper ID Volume ID Publish Year Pages File Format Full-Text
28983 44112 2008 12 PDF Available
Title
Low temperature IR spectroscopy and photochemistry of matrix-isolated α-pyridil
Abstract

α-Pyridil [(C6H4NO)2] has been isolated in low temperature argon and xenon matrices and studied by FTIR spectroscopy, supported by DFT(B3LYP)/6–311++G(d,p) calculations. Calculations predicted the existence of three different conformers exhibiting skewed conformations around the intercarbonyl bond and the two C5H4NC(O) fragments nearly planar. The two higher energy forms, TCG and CCSk were estimated theoretically to be, respectively, 21.0 and 35.1 kJ mol−1 higher in energy than the most stable form, TTG. In consonance with the relatively high energies predicted by the calculations for the two less stable conformers of α-pyridil, only the most stable conformer was found spectroscopically to be present in the studied matrices. Infrared spectra obtained for the neat low temperature amorphous and crystalline states reveals that the TTG conformer is also the sole conformer present in these phases. UV irradiation (λ > 235 nm) of matrix-isolated α-pyridil led to its isomerization into unusual molecular species bearing Hückel-type pyridine (aza-benzvalene) rings.

Keywords
α-Pyridil; Matrix isolation; FTIR spectroscopy; Low temperature solid state; DFT(B3LYP)/6–311++G(d,p) calculations; Conformational analysis; Photochemistry; Hückel pyridine
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Low temperature IR spectroscopy and photochemistry of matrix-isolated α-pyridil
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Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 200, Issues 2–3, 15 December 2008, Pages 169–180
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
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