Abstract
To appreciate the origin of host-guest (HG) interactions in nano-Saturn and ExBox systems, we propose to use the density functional theory energy partitioning schemes. One approach includes the kinetic, electrostatic, and exchange-correlation energies, while the contributions of another partitioning scheme are the steric, electrostatic, and quantum effects. It is shown that the steric and exchange-correlation effects as well as the electrostatic interactions are dominant factors contributing to the total interaction energies. Furthermore, an alternative energy partitioning scheme including steric, exchange-correlation, and electrostatic energies is also proposed to accurately accounting for HG interactions in nano-Saturn and ExBox systems.
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.
