Abstract

Different types of intramolecular H...H interactions have been analyzed using the MP2/6-311++G(d,p) level of approximation. These are C-H...H-B, C-H...H-Al, C-H...H-C, C-H...H-O, O-H...H-Al and O-H...H-B contacts. Quantum theory of atoms in molecules and natural bond orbitals methods were applied to better understand the nature of these interactions. It was found that some of the species analyzed possess the characteristics of typical hydrogen bonds, such as the O-H...O ones. The electron charge transfer from the Lewis base to the antibonding X-H (for example O-H) orbital of the Lewis acid is one such characteristic. The NBO method may be considered decisive to classify any system as dihydrogen bonded.

Full Text
Published version (Free)

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 call