Abstract
An ab initio study of the properties of the phosphonate functional group is presented in this paper. Methods like HF, DFT, MP2(4), QCISD are used to estimate structural and energetic behaviour and obtain charge distribution. The phosphonate radical and its positive and negative ion are considered as well as neutral and negatively charged organic radicals, in order to give a comparison between these situations. By the use of different properties, the influence of the phosphonate group on organic radicals is discussed and clarified.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
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.