On the use of isovalued surfaces to determine molecule shape and reaction pathways

• Published in: Journal of computer-aided molecular design Vol. 5; no. 1; p. 55
• Main Author: Purvis, 3rd, G D
• Format: Journal Article
• Language: English
• Published: Netherlands 01.02.1991
• Subjects: Chemical Phenomena; Chemistry, Physical; Computer Graphics; Models, Molecular; Molecular Conformation; Molecular Structure; Structure-Activity Relationship

Novel insights into local molecule structure and reactivity can be gained from viewing isovalued surfaces of the molecular electron density, electrostatic potential and molecular orbitals rendered as colored, 3-D objects. For example, drawing positive and negative electrostatic isopotential surfaces...