2,3-dimetoksifenilboronik asit molekülünün konformasyon ve FTIR analizi

Abstract

2,3-dimetoksifenil boronik asit molekülünün (2,3-dmpba; C6H3(OCH3)2B(OH)2) konformasyonel yapısı ve hidroksil (OH) gerilmeleri titreşimi üzerindeki çözücü etkisi Fourier dönüşümlü kızılötesi spektroskopisi (FTIR) ve yoğunluk fonksiyonel teorisi (YFT) ile birlikte hem deneysel hem de teorik olarak araştırılmıştır. Hesaplamalar polarize süreklilik modeli (PCM) kullanılarak on sekiz farklı organik çözücüde ve bileşiğin dört konformasyonel izomeri üzerinde odaklanmıştır. Titreşim analizleri için skalanmış kuantum mekanik model (SQM) kullanılmıştır. Ele alınan molekülün en kararlı konformasyonel izomeri çözücü etkisinden bağımsızdır. SQM metodu titreşim frekansları üzerindeki çözücü etkisini belirlemede oldukça başarılıdır. Bu çalışmadan elde edilen deneysel ve teorik tüm bulgular fenil boronik asit türevlerinin yapısal karakteristiklerini anlamada faydalı olacaktır.

Keywords

• Fenilboronik asit türevleri,FTIR,DFT,SQM,Çözücü etkisi

Conformational and FTIR analyses of 2,3-dimethoxyphenylboronic acid

Abstract

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.

Keywords

• Phenylboronic acid derivatives,FTIR,DFT,SQM,Solvent effect

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