Abstract

In this paper, 2(3H)-benzothiazolone(2-BTO) was investigated in crystalloid using infrared, and Raman spectroscopies combining with density functional theoretical (DFT) calculation. Further using the steady absorption spectra, the dimer and anion structures were characterized combining with the time-dependent density functional theoretical (TD-DFT) calculations. Our results indicated that in the crystalline the dimer was stabilized due to the strong intermolecular hydrogen bonds (HBs) by vibrational spectroscopic and DFT calculation, and even in methanol and water solvents, the hydrogen bonds between BTO and methanol, even and water could not catch up with the HBs strength of the dimer. However, only was the base doped into methanol and water, hydrogen bonds between the dimer would be cleavage to further produce the monomer anion, which can be determined by the steady UV–Vis absorption spectroscopy and TD-DFT calculation. A simple, convenient and pratical method is proposed to detect the structure and optical properties of benzothiazolones and its anion.

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.