Experimental and calculated vibrational and electronic circular dichroism spectra of 2-Br-hexahelicene

被引：28

作者：

Abbate, Sergio ^{[1
,2
]}

Lebon, France ^{[1
,2
]}

Longhi, Giovanna ^{[1
,2
]}

Fontana, Francesca ^{[3
]}

Caronna, Tullio ^{[3
]}

Lightner, David A. ^{[4
]}

机构：

[1] Univ Brescia, Dipartimento Sci Biomed & Biotecnol, I-25123 Brescia, Italy

[2] CNISM, Consorzio Interuniv Sci Fis Mat, I-00146 Rome, Italy

[3] Univ Bergamo, Dipartimento Ingn Ind, I-24044 Dalmine, BG, Italy

[4] Univ Nevada, Dept Chem, Reno, NV 89557 USA

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2009年 / 11卷 / 40期

关键词：

ABSOLUTE-CONFIGURATION; CHIROPTICAL PROPERTIES; OPTICAL-ACTIVITY; HEXAHELICENE; ROUTE;

D O I：

10.1039/b909991c

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The vibrational circular dichroism (VCD) and IR absorption spectra of the (-)-enantiomer of 2-Br-hexahelicene have been measured and interpreted by use of density functional theory (DFT) calculations. From time dependent DFT calculations we also interpret the electronic circular dichroism (ECD) spectra of 2-Br-hexahelicene. We compare the calculated IR, VCD and ECD spectra to the corresponding calculated data of hexahelicene and 2-aza-hexahelicene; for the last compound we also recorded the ECD spectra. Comparison with current literature allows an insight to be gained on the meaning and usefulness of some VCD features.

引用

页码：9039 / 9043

页数：5

共 29 条

[1] Monoaza[5]helicenes. Part 2: Synthesis, characterisation and theoretical calculations [J].