| 1. |
- MURRAY, JS, et al.
(författare)
-
RELATIONSHIPS OF CRITICAL CONSTANTS AND BOILING POINTS TO COMPUTED MOLECULAR-SURFACE PROPERTIES
- 1993
-
Ingår i: JOURNAL OF PHYSICAL CHEMISTRY. - UNIV NEW ORLEANS,DEPT CHEM,NEW ORLEANS,LA 70148. : AMER CHEMICAL SOC. - 0022-3654 .- 1541-5740. ; 97:37, s. 9369-9373
-
Tidskriftsartikel (refereegranskat)abstract
- It is shown, for a large number of organic compounds of a variety of types, that their critical constants (T(c), V(c), and P(c)) and normal boiling points can be related to computed properties of the respective molecular surfaces. One of these is the surface area; the other is a measure of the molecule's tendency for electrostatic interactions. These properties are obtained by ab initio SCF computations at the STO-5G* level, using STO-3G* optimized geometries.
|
|
| 2. |
- MURRAY, JS, et al.
(författare)
-
STATISTICALLY-BASED INTERACTION INDEXES DERIVED FROM MOLECULAR-SURFACE ELECTROSTATIC POTENTIALS - A GENERAL INTERACTION PROPERTIES FUNCTION (GIPF)
- 1994
-
Ingår i: Journal of Molecular Structure. - UNIV NEW ORLEANS, DEPT CHEM, NEW ORLEANS, LA 70148 USA. : ELSEVIER SCIENCE BV. - 0166-1280. ; 113, s. 55-64
-
Tidskriftsartikel (refereegranskat)abstract
- A number of physical properties determined primarily by non-covalent interactions can be expressed quantitatively in terms of molecular surface area plus three statistically-based quantities obtained from the surface electrostatic potential: II, a measure of local polarity; sigma(tot)2, which indicates the variability of the potential on the surface; upsilon, a measure of the balance between positive and negative regions. In the applications discussed, these quantities and the area are obtained through ab initio computations. The various specific relationships can be summarized through a general interaction properties function (GIPF), property = f(area, PI, sigma(tot)2, upsilon), the functional form of which depends upon the property of interest.
|
|
