Analysis of the Electronic Circular Dichroism Spectrum of (−)–[9](2,5)Pyridinophane |
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| Authors: | Daniele Padula Lorenzo Di Bari Fabrizio Santoro Hans Gerlach Antonio Rizzo |
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| Institution: | 1. Dipartimento di Chimica e Chimica Industriale, Università di Pisa, , Pisa, Italy;2. Consiglio Nazionale delle Ricerche – CNR, Istituto di Chimica dei Composti Organo Metallici (ICCOM‐CNR), UOS di Pisa, Area della Ricerca, , Pisa, Italy;3. Department of Chemistry, University of Bayreuth, , Bayreuth, Germany;4. Consiglio Nazionale delle Ricerche – CNR, Istituto per i Processi Chimico‐Fisici (IPCF‐CNR), , Pisa, Italy |
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| 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. |
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| Keywords: | electronic circular dichroism pyridinophane density functional theory vibronic effects chirality |
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