Calculations of the electronic structure of substituted indoles and prediction of their oxidation potentials

• Published in: Physical chemistry chemical physics : PCCP Vol. 2; no. 2; pp. 195 - 201
• Main Authors: KETTLE, L. J, BATES, S. P, MOUNT, A. R
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 01.01.2000
• Subjects: Atomic and molecular physics; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); Density-functional theory; Electronic structure of atoms, molecules and their ions: theory; Exact sciences and technology; Physics; Substituent effect; Electronic structure; Nitrogen heterocycle; Theoretical study; Density functional method; Spin density; PM3 method; Semiempirical method; Redox potential; Experimental study; Indole derivatives; Organic compounds