دانلود گزارش کارورزی و کار آموزی

چکیده : 

The molecular face (MF) consists of all the classical turning points of electron movement in a molecule,

and it is an iso-PAEM (the potential acting on an electron in a molecule) contour where PAEM (or oneelectron

energy) equals the negative value of ionization energy (-IE) of the molecule. It is the classicalforbidden

region for an electron movement outside the MF, whereas it is the classical-permitted region

enclosed by the MF. In this work, we developed an approximate method for quickly constructing the MF.

To evaluate this method, we compared the MFs of the original and approximate methods for a series of

molecules, such as some homologues, unsaturated hydrocarbons and haloalkanes. Furthermore, we

showed the distributions of Fukui descriptors f+(r) and f(r) on the MFs for haloalkanes, and heterocyclic

compounds. Results showed that the approximate calculations are consistent with the exact calculations

not only in representing molecular surface but also in predicting the ordering of activities. Armed with

the new tool, the MFs of the isolated and stacked bases in DNA double helix were obtained for the first

time. This work provides a new representation for indicating shape properties, frontier electron densities

and chemical reactivities