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Title: Matrix isolation study of methyl propiolate in argon and nitrogen matrices
Authors: Lopes, Susy 
Nikitin, Timur 
Rui Fausto 
Keywords: Methyl propiolate; Photoinduced conformational change; Matrix isolation; IR spectra
Issue Date: 16-Jun-2020
Publisher: Elsevier
Project: info:eu-repo/grantAgreement/PTDC/QEQ-QFI/3284/2014/PT 
Serial title, monograph or event: Chemical Physics Letters
Volume: 749
Abstract: Methyl propiolate (HCtriple bondCCOOCH3, MP) isolated in argon and nitrogen matrices was experimentally studied by infrared spectroscopy and by quantum chemical calculations. The calculations, carried out at the DFT(B3LYP) and MP2 levels of theory, predict the existence of two conformers with a planar skeleton. In situ broadband UV light (λ > 200 nm) irradiation of matrix-isolated MP led to the production of new bands ascribed to conformer II testifying the occurrence of the I →II photoisomerization. No other photochemical processes were observed. Assignment of the IR spectra of both conformers is presented, considerably extending the vibrational information available for this molecule hitherto.
ISSN: 00092614
DOI: 10.1016/j.cplett.2020.137427
Rights: embargoedAccess
Appears in Collections:I&D CQC - Artigos em Revistas Internacionais

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