Conformational investigation of two isomeric chiral porphyrins: A convergent approach with different techniques

被引：24

作者：

Di Bari, L ^{[1
]}

Pescitelli, G ^{[1
]}

Reginato, G ^{[1
]}

Salvadori, P ^{[1
]}

机构：

[1] Univ Pisa, Dipartimento Chim & Chim Ind, CNR, Ctr Studio Macromol Stereordinate & Otticamente A, I-56126 Pisa, Italy

来源：

CHIRALITY | 2001年 / 13卷 / 09期

关键词：

circular dichroism; conformation analysis; coupled oscillators calculations; intrinsically chiral porphyrins; semiempirical calculations;

D O I：

10.1002/chir.1176

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

The conformation in solution of two atropisomeric meso-tetrabinaphthyl porphyrins, used as catalytic precursors in asymmetric synthesis, was studied by means of experimental (H-1-NMR ROESY, UV-Vis, and circular dichroism) and computational (semiempirical structure optimization, DeVoe's coupled oscillators calculations) methods. UV-Vis and CID spectra are calculated for several molecular models, with a systematic sampling of the conformational space, and compared to the experimental ones, leading to a structural hypothesis which is confirmed by NMR and PM3. Chirality 13:548-555, 2001. (C) 2001 Wiley-Liss, Inc.

引用

页码：548 / 555

页数：8

共 25 条

[1] POLYNUCLEOTIDE CIRCULAR-DICHROISM CALCULATIONS - USE OF AN ALL-ORDER CLASSICAL COUPLED OSCILLATOR POLARIZABILITY THEORY [J].