Conformational and FTIR analyses of 2,3-dimethoxyphenylboronic acid

Autor:	Duygu Bilge
Jazyk:	English<br />Turkish
Rok vydání:	2019
Předmět:	phenylboronic acid derivatives ftir dft sqm solvent effect fenilboronik asit türevleri çözücü etkisi Engineering (General). Civil engineering (General) TA1-2040
Zdroj:	Pamukkale University Journal of Engineering Sciences, Vol 25, Iss 7, Pp 899-903 (2019)
Druh dokumentu:	article
ISSN:	1300-7009 2147-5881
Popis:	The experimental and theoretical investigations of solvent effect on conformational structure and the hydroxyl stretching vibration of 2,3-dimethoxyphenylboronic acid (2,3-dmpba; C6H3(OCH3)2B(OH)2) molecule were studied by Fourier transform infrared (FTIR) spectroscopy and density functional theory (DFT). Calculations were performed by four conformational isomers of the title compound in eighteen different organic solvents by the polarizable continuum model (PCM). Scaled quantum mechanical (SQM) method was performed for the vibrational analysis. Most stable conformational isomer of the compound is independent of the solvent effect. Results of SQM method are very successful in determining the solvent effect on vibrational frequency. Experimental and theoretical findings from the present search will be useful to understand structural characteristics of phenylboronic acid derivatives.
Databáze:	Directory of Open Access Journals
Externí odkaz:	https://doaj.org/article/9ebc2c9b84524704a4f0675f69069611 Zobrazit plný text záznamu View record in DOAJ Plný text ve formátu PDF