Conformational and FTIR analyses of 2,3-dimethoxyphenylboronic acid

The experimental and theoretical investigations of the solvent effect on the 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 Ýnfrared Spectroscopy (FTIR) and density functional theory (DFT). The computations were focused on four conformational isomers of the title compound in eighteen different organic solvents by using the polarizable continuum model (PCM). The scaled quantum mechanical (SQM) method was performed for the vibrational analysis. Most stable conformational isomer of the compound is independent of the solvent effect. The results of the SQM method are very successful in determining the solvent effect on the vibrational frequency. Experimental and theoretical findings from the present search will be useful to understand structural characteristics of phenylboronic acid derivatives.

2,3-dimetoksifenilboronik asit molekülünün konformasyon ve FTIR analizi

2,3-dimetoksifenil boronik asit molekülünün (2,3-dmpba; C6H3(OCH3)2B(OH)2) konformasyonel yapýsý ve hidroksil (OH) gerilmeleri titreþimi üzerindeki çözücü etkisi Fourier dönüþümlü kýzýlötesi spektroskopisi (FTIR) ve yoðunluk fonksiyonel teorisi (YFT) ile birlikte hem deneysel hem de teorik olarak araþtýrýlmýþtýr. Hesaplamalar polarize süreklilik modeli (PCM) kullanýlarak on sekiz farklý organik çözücüde ve bileþiðin dört konformasyonel izomeri üzerinde odaklanmýþtýr. Titreþim analizleri için skalanmýþ kuantum mekanik model (SQM) kullanýlmýþtýr. Ele alýnan molekülün en kararlý konformasyonel izomeri çözücü etkisinden baðýmsýzdýr. SQM metodu titreþim frekanslarý üzerindeki çözücü etkisini belirlemede oldukça baþarýlýdýr. Bu çalýþmadan elde edilen deneysel ve teorik tüm bulgular fenil boronik asit türevlerinin yapýsal karakteristiklerini anlamada faydalý olacaktýr.