Abstract
By performing ab initio calculations for a wide range of dimers with various types of interactions involving a hydridic hydrogen atom (hydride hydrogen bond, dihydrogen bond, agostic bond, etc.) we show that the recently proposed charge-inverted hydrogen bond (CIHB) should indeed be investigated as a new type of interaction. This conclusion is obtained on the basis of formal definitions of relevant interactions as well as on the quantum theory of atoms in molecules and the hybrid variational-perturbation scheme of the decomposition of the interaction energy. Additionally, it is shown that CIHB is somewhat similar to strong dihydrogen bonds. The origin of this finding is also presented.
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.
