A theoretical approach to the influence of the macrocycle conformation on the molecular electronic structure in Mg-porphyrins.
Nonplanar saddled (sad) ruffled (ruf) and domed (dom) conformations of the Mg-porphyrin (MgP) macrocycle in several degrees of deformation have been computed. These symmetrical distortion modes were induced in unsubstituted macrocycle using molecular definitions for calculations which permits us to achieve a systematical variation of the nonplanarity varying only a convenient geometrical parameter of the molecule. Series of nonplanar macrocycles like those synthesized in previous works employing peripheral substitutions are obtained. The procedure here used to induce deformations gives the possibility of investigating the modulator role of the out-of-plane distortions on the geometry and electronic properties of the porphyrin avoiding additional influences due to the substituents or the surrounding protein scaffolding.
Poveda
L A
LA
Centro de Investigaciones de Energía Solar, Santiago de Cuba, Cuba.
Ferro
V R
VR
García de la Vega
J M
JM
González-Jonte
R H
RH
D002734:Chlorophyll / Q000737:chemistry*; D003198:Computer Simulation; D008958:Models, Molecular; D008968:Molecular Conformation; D055672:Static Electricity; D013816:Thermodynamics
D002734:Chlorophyll