Abstract
AbstractNonempirical LCAO MO SCF computations (in the ΔSCF formalism) were performed on the ground and core‐hole states of a range of nitrogen‐containing model systems which encompass most of the common functionalities of interest in the study of polymers. The data complement those previously presented on oxygen functionalities and show that for specific functionalities (e.g. nitrate esters and nitriles) substituent effects can be substantially different than normally anticipated on the basis of a simple additivity model. A comparison was drawn in appropriate cases with experimental data on simple model systems and polymers.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
More From: Journal of Polymer Science: Polymer Chemistry Edition
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.