Survey of the Geometric and Electronic Structures of the Key Hydrogenated Forms of FeMo-co, the Active Site of the Enzyme Nitrogenase: Principles of the Mechanistically Significant Coordination Chemistry

Survey of the Geometric and Electronic Structures of the Key Hydrogenated Forms of FeMo-co, the Active Site of the Enzyme Nitrogenase: Principles of the Mechanistically Significant Coordination Chemistry

The enzyme nitrogenase naturally hydrogenates N2 to NH3, achieved through the accumulation of H atoms on FeMo-co, the Fe7MoS9C(homocitrate) cluster that is the catalytically active site. Four intermediates, E1H1, E2H2, E3H3, and E4H4, carry these hydrogen atoms. I report density functional calculati...

Full description

Bibliographic Details
Main Author: Ian Dance
Format: Article
Language:English
Published: MDPI AG 2019-01-01
Series:Inorganics
Subjects:
nitrogenase
hydrogen
density functional calculations
FeMo-co
electronic structure
mechanism
survey
Online Access:http://www.mdpi.com/2304-6740/7/1/8

Internet

http://www.mdpi.com/2304-6740/7/1/8

Similar Items