VIBRATIONAL STUDIES OF MONOMER, DIMER AND TRIMER STRUCTURES OF 4-CARBOXY PHENYLBORONIC ACID

Year 2021, Volume: 22 Issue: 2, 134 - 147, 29.06.2021

Gökhan Dikmen , Özgür Alver

https://doi.org/10.18038/estubtda.765047

Abstract

4-Carboxy Phenylboronic acid (4-cpba) was investigated theoretically and experimentally by spectroscopic methods such as FT-IR and Raman. The molecular structure and spectroscopic parameters were determined by computational methods. The molecular dimer1, dimer2 and trimer structures were investigated for intermolecular hydrogen bonding. Moreover, minimum conformational energy search was carried out by potantial energy surface (PES). Potential energy distribution analysis of normal modes was performed to identify characteristic frequencies. The findings of this research work should be useful to experimentalists in their quests for functionalised 4-cpba derivatives.

Keywords

4-Carboxy Phenylboronic acid, Vibrational analysis, DFT calculation, PES analysis

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