Abstract
Ab initio molecular orbital calculations at the G2 level of theory have been performed in order to determine the structure and gas phase energies of complexes formed by the Lewis bases NH 3, H 2O, H 2S, SiH 2 and their methyl derivatives with the cations Li +, Na + and Mg 2+. Calculated interaction energies vary as Mg 2+>>Li +>Na +. The relative basicities of the bases studied depend on both the substituent and the character of cation. The gas-phase interaction energies computed by the G2, G2(MP2) and G1 methods were comparable in accuracy. The binding energies computed by these three methods reach the targeted “chemical” accuracy.
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.
