Abstract
QTAIM atomic and bond properties as well as delocalization indices computed on B3LYP/6-311++(2d, 2p) and MP2/6-31++G(d, p) electron densities are employed to explain the protonation preference of indole for C3 site. In spite of displaying a very small increase of its total electron population, N1 is significantly stabilized in the preferred protonation due to an important loss of π electron population slightly exceeded by an increase of σ one. C2 and C8 are the atoms that reflect the largest changes of electron population in all C-protonations. 6-centre delocalization indices indicate that the preferred protonation increases the aromaticity of the benzenoid ring.
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.
