MOLECULAR FACE — A NOVEL MOLECULAR MODEL SHOWING BOTH MOLECULAR SPATIAL CONTOUR AND FRONTIER ELECTRON DENSITY

Abstract

The spatial knowledge is the first one of all information about an object. Molecular shape and size, molecular van der Waals surface and/or solvent-accessible surface etc. have been widely studied and applied. This paper is to show that a molecular face (MF) for a molecule may be defined uniquely and intrinsically via the molecular intrinsic characteristic contours (MICC) with coding the molecular electron density (ED) as the fourth dimension. The significant feature of an MF provides both molecular spatial appearance and its frontier electron density, being an intuitive picture as a molecular fingerprint or face. With simple examples, the physical significance of an MF is then demonstrated.