Chemometric analysis of skeletal data from non-fused and non-π-complexed pentafulvenes

被引：3

作者：

Tomas, X

Andrade, JM

Alvarez-Larena, A

机构：

[1] Univ A Coruna, Dept Analyt Chem, E-15071 La Coruna, Spain

[2] Univ Ramon Llull, Inst Quim Sarria, Dept Chemometr, E-08017 Barcelona, Spain

[3] Univ Autonoma Barcelona, Unidad Cristalografia, E-08193 Barcelona, Spain

来源：

TALANTA | 1999年 / 48卷 / 04期

关键词：

pentafulvenes; principal component analysis; isoprobability curves; selection of variables;

D O I：

10.1016/S0039-9140(98)00095-2

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

A broad chemometric study was made on structural data from non-fused and non-pi-complexed pentafulvenes obtained both from the Cambridge structural database (CSD) and from several studies to synthesise new fulvene compounds. Three main differentiated pentafulvene groups can be established considering bond distances extracted from the CSD database. Structural data for the new I-mono and 1,4-disubstituted 2,3,6-trioxypentafulvenes and 1,4-disubstituted-6-amino-2, 3-dioxypentafulvenes reveal different structural behaviours due to their high functionality. The chemometric techniques employed comprise principal component analysis, cluster analysis, selection of essential variables (Procrustes rotation) and isoprobability curves, all of them giving essentially the same general chemical conclusions. (C) 1999 Published by Elsevier Science B.V. All rights reserved.

引用

页码：781 / 794

页数：14

共 20 条

[1]

AlvarezLarena A, 1995, AFINIDAD, V52, P297

[2] FULVALENE STRUCTURE AND DIPOLAR CHARACTER - X-RAY CRYSTAL-STRUCTURES OF 1-BENZYL-2-CYCLOPENTADIENYLIDENE-1,2-DIHYDROPYRIDINE, 1-(2',6'-DICHLOROBENZYL)-4-CYCLOPENTADIENYLIDENE-1,4-DIHYDROPYRIDINE, AND 2-(2',6'-DICHLOROBENZYL)-1-CYCLOPENTADIENYLIDENE-1,2-DIHYDROISOQUINOLINE - RELATIONSHIPS BETWEEN 5-RING AND 6-RING BOND LENGTHS, 5-RING VICINAL PROTON COUPLING-CONSTANTS, AND CHARGE-DENSITIESZ [J].