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Titolo:
A theoretical approach to the influence of the macrocycle conformation on the molecular electronic structure in Mg-porphyrins
Autore:
Poveda, LA; Ferro, VR; de la Vega, JMG; Gonzalez-Jonte, RH;
Indirizzi:
Ctr Invest Energia Solar, Santiago de Cuba 90800, Cuba Ctr Invest Energia Solar Santiago de Cuba Cuba 90800 de Cuba 90800, Cuba Univ Autonoma Madrid, Dept Quim Fis Aplicada, E-28049 Madrid, Spain Univ Autonoma Madrid Madrid Spain E-28049 plicada, E-28049 Madrid, Spain
Titolo Testata:
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
fascicolo: 2, volume: 15, anno: 2001,
pagine: 183 - 193
SICI:
0920-654X(200102)15:2<183:ATATTI>2.0.ZU;2-C
Fonte:
ISI
Lingua:
ENG
Soggetto:
NONPLANAR NICKEL(II) PORPHYRINS; LIGHT-ABSORPTION PROPERTIES; RESONANCE RAMAN; PHOTOSYNTHETIC CHROMOPHORES; CYTOCHROMES-C; IR-SPECTRA; OCTAETHYLTETRAPHENYLPORPHYRIN; DISTORTION; PARAMETERS; MODELS;
Keywords:
distortion energies; nonplanar distortion modes; porphyrin macrocycle; semiempirical calculations; UV-visible spectra;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Life Sciences
Citazioni:
29
Recensione:
Indirizzi per estratti:
Indirizzo: Poveda, LA Ctr Invest Energia Solar, Santiago de Cuba 90800, Cuba Ctr Invest Energia Solar Santiago de Cuba Cuba 90800 00, Cuba
Citazione:
L.A. Poveda et al., "A theoretical approach to the influence of the macrocycle conformation on the molecular electronic structure in Mg-porphyrins", J COMPUT A, 15(2), 2001, pp. 183-193

Abstract

Nonplanar saddled (sad) ruffled (ruf) and domed (dom) conformations of theMg-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 toachieve a systematical variation of the nonplanarity varying only a convenient geometrical parameter of the molecule. Series of nonplanar macrocycleslike 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.

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Documento generato il 21/09/20 alle ore 15:52:06