Abstract
AbstractThe all‐valence‐electron CNDO/2 calculations were performed for the three isomeric nitrophenols. Using the newly derived σ‐core charges and subsequently revising the valence‐state ionization potentials and one‐center two‐electron repulsion integrals, Pariser–Parr–Pople (PPP) CI calculations were performed on the title compounds following the Nishimoto–Forster scheme. A better agreement between theory and experiment has been observed in spectral assignments compared to the conventional PPP approach. Information from the CNDO/2 calculations was used to obtain useful electronic structural parameters and to get a quantitative insight into the chemical reactivity of these molecules. All the results were compared with the basic compounds, phenol and nitrobenzene. The electronic spectra of these isomers were recorded in both polar and nonpolar solvents.
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 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.
