Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems

Journal Article · Thu May 24 00:00:00 EDT 2018 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.8b00250· OSTI ID:1508239

Chang, Le ^[1]; Baseggio, Oscar ^[2]; Sementa, Luca ^[3]; Cheng, Daojian  ^[1]; Fronzoni, Giovanna ^[2]; Toffoli, Daniele  ^[2]; Aprà, Edoardo  ^[4]; Stener, Mauro  ^[2]; Fortunelli, Alessandro  ^[3]

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1. Beijing Key Laboratory of Energy Environmental Catalysis, State Key Laboratory of Organic−Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, People’s Republic of China
2. Dipartimento di Scienze Chimiche e Farmaceutiche, Università di Trieste, 34127 Trieste, Italy
3. CNR-ICCOM &, IPCF, Consiglio Nazionale delle Ricerche, via Giuseppe Moruzzi 1, 56124 Pisa, Italy
4. William R. Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, United States

We introduce Individual Component Maps of Rotatory Strength (ICM-RS) and Rotatory Strength Density (RSD) plots as analysis tools of chiro-optical linear response spectra deriving from time-dependent density functional theory (TDDFT) simulations. ICM-RS and RSD allow one to visualize the origin of chiral response in momentum or real space, including signed contributions and therefore highlighting cancellation terms that are ubiquitous in chiral phenomena, and should be especially useful in analyzing the spectra of complex systems. As test cases, we use ICM-RS and RSD to analyze circular dicroism spectra of selected (Ag-Au)30(SR)18 monolayer-protected metal nanoclusters, showing the potential of the proposed tools to derive insight and understanding, and eventually rational design, in chiro-optical studies of complex systems.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1508239
• Report Number(s): PNNL-SA-132925
• Journal Information: Journal of Chemical Theory and Computation, Vol. 14, Issue 7; ISSN 1549-9618
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English