Utilize este identificador para referenciar este registo:
https://hdl.handle.net/10316/5124
Título: | Matrix isolation FTIR spectroscopic and theoretical study of methyl lactate | Autor: | Borba, Ana Gómez-Zavaglia, Andrea Lapinski, Leszek Fausto, R. |
Palavras-chave: | Methyl lactate; Conformational analysis; Matrix isolation; FTIR spectroscopy; DFT(B3LYP) and MP2 calculations | Data: | 2004 | Citação: | Vibrational Spectroscopy. 36:1 (2004) 79-88 | Resumo: | Methyl lactate [CH(CH3)OHC(=O)OCH3] conformational space was investigated by extensive DFT/B3LYP/6-311++G(d,p) and MP2/6-31++G(d,p) calculations and matrix-isolation FTIR spectroscopy in argon and xenon matrices. From the seven different conformers predicted by the calculations, two forms (the most stable conformers yielded by the calculations: SsC and GskC, where the letters refer to the conformations assumed by the HOCC, OCC=O and O=COC dihedrals, respectively) were observed and characterized spectroscopically. Conformer interconversion pathways were also theoretically investigated. The low calculated barrier associated with the G'sk'C-->GskC conversion (~1 kJ mol-1) explains the absence of the third most stable form (G'sk'C) of methyl lactate in low-temperature matrices. Deposition of methyl lactate at different temperatures, together with the theoretical data, aided to the full assignment of the observed spectra. | URI: | https://hdl.handle.net/10316/5124 | DOI: | 10.1016/j.vibspec.2004.03.004 | Direitos: | openAccess |
Aparece nas coleções: | FCTUC Química - Artigos em Revistas Internacionais |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
---|---|---|---|---|
file35a2e12efcc64263b49e1d29e9ae1286.pdf | 281.59 kB | Adobe PDF | Ver/Abrir |
Citações SCOPUSTM
33
Visto em 9/nov/2022
Citações WEB OF SCIENCETM
32
Visto em 2/mai/2023
Visualizações de página 50
418
Visto em 16/abr/2024
Downloads 50
365
Visto em 16/abr/2024
Google ScholarTM
Verificar
Altmetric
Altmetric
Todos os registos no repositório estão protegidos por leis de copyright, com todos os direitos reservados.