Analogies Among Chemical Properties of Metal Surfaces, Organometallic Molecules, and Enzymes.
Abstract
In this paper, we point out a number of important similarities among the chemical (e.g., catalytic) properties of transition-metal surfaces, organo-metallic molecular complexes, and metalloenzymes, based on the electronic structures of such systems as calculated by the self-consistent-field X-alpha scattered-wave (SCF-X sub alpha-SW) molecular-orbital method. The concept of 'spin-orbital electronegativity' is introduced as an approximate index of surface reactivity and catalytic activity as functions of composition, structure, and molecular environment. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Jul 14, 1978
- Accession Number
- ADA056688
Entities
People
- Keith H. Johnson
Organizations
- Massachusetts Institute of Technology