Abstract
The application of MO LCAO methods to molecules containing elements in the higher periods is discussed, especially compounds containing two phenyl rings linked via an oxygen atom. The calculated π-electron density is found to agree with the observed electronic absorption spectra, dipole moment, effects of polarity on reactivity, and so on, provided that the wave function used for the heteroatom with n>2 is ψ=c1ϕnpz+ +c2ϕnd+...; the terms c2ϕnd... provide correction for the change in the atomic function ϕnpz produced by the surrounding atoms. This effect is not important for O, N, and C (first period). The effects of surrounding atoms on ϕnpz for the halogen atom have evidently to be considered in computations on the π-electron density for any molecule containing such an atom.
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.
