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Titolo:
Conformational analysis of the nonplanar deformations of cobalt porphyrin complexes in the Cambridge structural database
Autore:
Cullen, DL; Desai, LV; Shelnutt, JA; Zimmer, M;
Indirizzi:
Connecticut Coll, Dept Chem, New London, CT 06320 USA Connecticut Coll New London CT USA 06320 t Chem, New London, CT 06320 USA Sandia Natl Labs, Biomol Mat & Interfaces Dept, Albuquerque, NM 87185 USA Sandia Natl Labs Albuquerque NM USA 87185 Dept, Albuquerque, NM 87185 USA
Titolo Testata:
STRUCTURAL CHEMISTRY
fascicolo: 2, volume: 12, anno: 2001,
pagine: 127 - 136
SICI:
1040-0400(200104)12:2<127:CAOTND>2.0.ZU;2-P
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR MECHANICAL ANALYSIS; MACROCYCLIC ETHER LIGANDS; CLUSTER-ANALYSIS; TETRAPHENYLPORPHYRIN COMPLEXES; SPECTROSCOPIC PROPERTIES; COFACIAL DIPORPHYRIN; CRYSTAL-STRUCTURE; 6-MEMBERED RINGS; ACTIVE-SITE; STEREOCHEMISTRY;
Keywords:
porphyrin; cluster analysis; normal-coordinate structural deformation; ruffled; saddeled;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
71
Recensione:
Indirizzi per estratti:
Indirizzo: Zimmer, M Connecticut Coll, Dept Chem, New London, CT 06320 USA Connecticut Coll New London CT USA 06320 w London, CT 06320 USA
Citazione:
D.L. Cullen et al., "Conformational analysis of the nonplanar deformations of cobalt porphyrin complexes in the Cambridge structural database", STRUCT CHEM, 12(2), 2001, pp. 127-136

Abstract

Principal component analysis, cluster analysis, and various structural parameters have been used to differentiate the nonplanar deformations of cobalt(III) porphyrins. The results were compared with normal-coordinate structural decomposition analysis. Cobalt(III) porphyrins discussed in this paper do not undergo large wav, dom, and pro deformations and they were not considered in our analysis. The cis C alpha -N-N-C-alpha, dihedral angle is the best structural measure of ruffling and it is the only structural parameterthat does not overestimate the extent of ruffling due to the presence of saddling. The average distance between the C-beta carbons and the plane comprising the four nitrogens, the four meso carbons and the cobalt ion is the best structural measure of saddling. No structural parameters were found that could be used in principal component analysis to find PC's that quantified the nonplanar deformations in cobalt(III) porphyrins. Cluster analysis was able to separate the sad, ruf, and planar structures, however, the preparation and symmetry adaptation of all the structures was complicated and was no more informative than the use of some of the univarient structural parameters. The NSD deformations are related to the vibrational energies and motions of the macrocycle and are thus the preferred description, but the more easily obtained structural parameters are useful measures of the normal coordinate deformations whenever a full NSD analysis is not possible.

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Documento generato il 25/01/20 alle ore 16:11:28