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A theoretical approach to the influence of the macrocycle conformation on the molecular electronic structure in Mg-porphyrins
Authors:LA Poveda  VR Ferro  JM García de la Vega  RH González-Jonte
Institution:(1) Centro de Investigaciones de Energía Solar, Santiago de Cuba, 90800, Cuba;(2) Departamento de Química Física Aplicada, Universidad Autónoma de Madrid, 28049 Madrid, Spain
Abstract: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.
Keywords:distortion energies  nonplanar distortion modes  porphyrin macrocycle  semiempirical calculations  UV-visible spectra
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