Abstract
A theoretical study on the nature of bonding in several weakly bound radical cation complexes from second and third row hydrides is presented. It is shown that characterization of a two-center three-electron or 2c−3e bond based on its bond distance and binding energy may be misleading in many cases. It is also observed that the ab inito quantum chemical bond order index cannot be taken as a definite signature of a 2c−3e bond. Instead, it is suggested that appropriate localized molecular orbital need be used to test the presence of a 2c−3e bond. Localization of relevant molecular orbital in the 2c−3e bonded systems also suggests that the newly formed bond is of sigma character. Normal-mode analysis is performed to identify the stretching mode in the 2c−3e bonded radical cation complexes. Geometry optimizations are carried out at MP2 and restricted open shell Becke's half-and-half (BHH) nonlocal exchange and Lee−Yang−Parr (LYP) nonlocal correlation functionals (BHHLYP) with 6-31++G(d,p) basis set. Hessian c...
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.
