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. Copyright © 2012 Wiley Periodicals, Inc.
Padula, D., Di Bari, L., Santoro, F., Gerlach, H., Rizzo, A. (2012). Analysis of the electronic circular dichroism spectrum of (-)-[9](2,5)pyridinophane. CHIRALITY, 24(12), 994-1004 [10.1002/chir.22087].
Analysis of the electronic circular dichroism spectrum of (-)-[9](2,5)pyridinophane
Padula D.;
2012-01-01
Abstract
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. Copyright © 2012 Wiley Periodicals, Inc.
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https://hdl.handle.net/11365/1111474
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