Abstract
In the present work, we have reported a theoretical study on molecular structure and vibrational spectra of organic nonlinear optical 2-aminopyridinium p-toluenesulphonate (APPTS). The molecular geometry, electrostatic potential surface and vibrational wave numbers with Raman intensities and infrared absorption intensities in the ground state have been calculated by density functional theory (DFT) method using various basis sets and Beckes three-parameter hybrid functional (B3LYP). Finally, the results were applied to simulate infrared and Raman spectra of the title compound. The assignments of the vibrational spectra have been carried out with the aid of normal coordinate analysis.
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 callDisclaimer: 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.
