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Mechanistic DFT insights into the formation of high valent non-heme iron-oxo oxidants: Identifying the active oxidant for the epoxidation of alkene.

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Title: Mechanistic DFT insights into the formation of high valent non-heme iron-oxo oxidants: Identifying the active oxidant for the epoxidation of alkene.
Authors: Ahmed M; Department of Chemistry, Central University of Haryana, Mahendergarh, Haryana, 123031, India., Yadav O; Department of Chemistry, Central University of Haryana, Mahendergarh, Haryana, 123031, India., Srivastava S; Department of Physics & Astrophysics, Central University of Haryana, Mahendergarh, Haryana, 123031, India., Kant A; Department of Electrical Engineering, Central University of Haryana, Mahendergarh, Haryana, 123031, India., Mohapatra RK; Department of Chemistry, Government College of Engineering, Keonjhar, Odisha, 758002, India., Ansari M; Institut de Química Computacional i Catàlisi and Department of Chemistry, University of Girona, Girona, 17003, Spain. Electronic address: mansaribhu@gmail.com., Gupta MK; Department of Chemistry, Central University of Haryana, Mahendergarh, Haryana, 123031, India. Electronic address: mkgupta@cuh.ac.in., Ansari A; Department of Chemistry, Central University of Haryana, Mahendergarh, Haryana, 123031, India. Electronic address: ajaz.alam2@gmail.com.
Source: Journal of molecular graphics & modelling [J Mol Graph Model] 2026 Jul; Vol. 146, pp. 109371. Date of Electronic Publication: 2026 Mar 19.
Publication Type: Journal Article
Journal Info: Publisher: Elsevier Science, Inc Country of Publication: United States NLM ID: 9716237 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4243 (Electronic) Linking ISSN: 10933263 NLM ISO Abbreviation: J Mol Graph Model Subsets: MEDLINE
Database: MEDLINE Ultimate
Description
ISSN:1873-4243
DOI:10.1016/j.jmgm.2026.109371