Abstract
The spin coupling properties of a series of two di-radical centers AU and AU′ in U-A-U′ triplex were investigated. These two series are considered by intriguing the radical-radical cation (A+U+ and A+U′+), radical-dehydrogenated (A+U(-H1), A(-H1)U+, A(-H1)U′+ and A+U′(-H1)), and dehydrogenated-dehydrogenated (A(-H1)U(-H1) and A(-H1)U′(-H1)) as RNA base couplers. The structural and electronic properties were calculated employing density functional theory (DFT). The di-radical character was identified by performing DFT and complete active space self-consistent (CASSCF) calculations. The calculated value of coupling constant revealed the presence of both types of magnetic interaction i.e. ferromagnetic (FM) and anti-ferromagnetic (AFM). A strong magnetic interaction is found for the radical-dehydrogenated A(-H1)U+ series whereas a weak magnetic interaction is observed for radical-radical cation, A+U+, A+U′+ and other di-radical series e.g. A+U(-H1), A+U′(-H1), and A(-H1)U′(-H1). The transformation of FM and AFM coupling with the change in dehydrogenation sites is explained with the help of distribution of spin density.
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.
