title: Mechanistic insights into intramolecular ortho-amination/hydroxylation by nonheme FeIV[double bond, length as m-dash]NTs/FeIV[double bond, length as m-dash]O species: the σ vs. the π channels.
abstract: Comparative oxidative abilities of nonheme FeIV[double bond, length as m-dash]NTs and FeIV[double bond, length as m-dash]O species using DFT has been explored. Our calculations reveal that the FeIV[double bond, length as m-dash]NTs is found to be a stronger oxidant in two electron transfer reactions and react exclusively via π channels while the FeIV[double bond, length as m-dash]O species is found to be a stronger oxidant when the σ-pathway is activated such as in HAT reactions.
authors.affiliation: Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai, Maharashtra 400076, India. rajaraman@chem.iitb.ac.in.
authors.forename: Bhawana
authors.identifier: http://orcid.org/0000-0002-2904-5451
authors.initials: B
authors.lastname: Pandey
authors.affiliation: Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai, Maharashtra 400076, India. rajaraman@chem.iitb.ac.in and Department of Chemistry, Loyola College, Chennai 600 034, Tamil Nadu, India.
authors.forename: Madhavan
authors.identifier: http://orcid.org/0000-0002-2632-4076
authors.initials: M
authors.lastname: Jaccob
authors.affiliation: Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai, Maharashtra 400076, India. rajaraman@chem.iitb.ac.in.
authors.forename: Gopalan
authors.identifier: http://orcid.org/0000-0001-6133-3026
authors.initials: G
authors.lastname: Rajaraman