Abstract
The FT-IR, FT-Raman and 1H and 13C NMR spectra were recorded for phenyl- and phenoxyacetic acids in comparison with benzoic acid molecule. The density functional hybrid method (B3LYP/6-311++G**) was used to calculate optimized geometrical structures of studied compounds. The atomic charges were calculated by NBO (natural bond orbital) methods. Aromaticity indices, dipole moments and energies as well as the wavenumbers and intensities of IR spectra were calculated. The chemical shifts in NMR spectra using the gauge independent atomic orbital (GIAO) method were also analyzed. The theoretical parameters were compared to experimental characteristic of phenyl- and phenoxyacetic acids. The study of HOMO, LUMO and NBO analyses have been used to elucidate charge transfer within the molecule of title compounds. Molecular electrostatic potential (MEP) was also calculated.
Sign-in/Register to access full text options 
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 callMore From: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
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.
