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Analysis of the Electronic Circular Dichroism Spectrum of (−)–[9](2,5)Pyridinophane
Author(s) -
Padula Daniele,
Di Bari Lorenzo,
Santoro Fabrizio,
Gerlach Hans,
Rizzo Antonio
Publication year - 2012
Publication title -
chirality
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.43
H-Index - 77
eISSN - 1520-636X
pISSN - 0899-0042
DOI - 10.1002/chir.22087
Subject(s) - chemistry , circular dichroism , chirality (physics) , spectrum (functional analysis) , density functional theory , wavelength , molecule , time dependent density functional theory , molecular physics , computational chemistry , crystallography , quantum mechanics , physics , chiral symmetry , organic chemistry , nambu–jona lasinio model , quark
The results of a combined experimental and theoretical study of the electronic circular dichroism spectrum of (−)–[9] (2,5)Pyridinophane are presented. The features observed in the measured spectrum in the 180–350 nm wavelength region are reproduced by a series of calculations carried out within a density functional time‐dependent approach, coupled with a vibronic analysis allowing rationalizing unambiguously the chiral response of the molecule. Chirality 24:994–1004, 2012 . © 2012 Wiley Periodicals, Inc.