On the basis of the correct understanding of porphine structure,the S_(4) axis of protonated porphine is obtained first in theory by MP2 and B3LYP methods considering electron correlation energy,which is in agreement with crystal analysis experiments.

Ab initio Hartree-Fock and density functional (B3LYP) calculations are performed on monoprotonated porphin (PH+3).

A theoretical study of the mechanism and kinetics of the inner hydrogen atom-transfer process inβ-dihydroporphine ( BH2 ) is presented.

Effects of Substitution on the Structure and Property of Porphin;

DFT study in inner hydrogen atoms transfer mechanism of porphine;

The graph-theoretical method is used to deduce the configurations[F 1(x),F 2(x)and F 3(x)],“configuration -mirror image”[R 1(x),R 2(x)and R 3(x)],chiral configurations[ N 1(x),N 2(x)and N 3(x)],achiral configurations[M 1(x),M 2(x)and M 3(x)]of alkyl substituted [14]annulene,[18]annulene and porphine.

The geometries of the protonation process of porphine were calculated by using AM1 MO method.

Phototoxicity of porphyrins toward drosophila melanogaster;