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

Abstract

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.

Authors:
 [1];  [2];  [3]; ORCiD logo [1];  [2]; ORCiD logo [2]; ORCiD logo [4]; ORCiD logo [2]; ORCiD logo [3]
  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
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1508239
Report Number(s):
PNNL-SA-132925
Journal ID: ISSN 1549-9618
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 14; Journal Issue: 7; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

Citation Formats

Chang, Le, Baseggio, Oscar, Sementa, Luca, Cheng, Daojian, Fronzoni, Giovanna, Toffoli, Daniele, Aprà, Edoardo, Stener, Mauro, and Fortunelli, Alessandro. Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems. United States: N. p., 2018. Web. doi:10.1021/acs.jctc.8b00250.
Chang, Le, Baseggio, Oscar, Sementa, Luca, Cheng, Daojian, Fronzoni, Giovanna, Toffoli, Daniele, Aprà, Edoardo, Stener, Mauro, & Fortunelli, Alessandro. Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems. United States. doi:10.1021/acs.jctc.8b00250.
Chang, Le, Baseggio, Oscar, Sementa, Luca, Cheng, Daojian, Fronzoni, Giovanna, Toffoli, Daniele, Aprà, Edoardo, Stener, Mauro, and Fortunelli, Alessandro. Thu . "Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems". United States. doi:10.1021/acs.jctc.8b00250.
@article{osti_1508239,
title = {Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems},
author = {Chang, Le and Baseggio, Oscar and Sementa, Luca and Cheng, Daojian and Fronzoni, Giovanna and Toffoli, Daniele and Aprà, Edoardo and Stener, Mauro and Fortunelli, Alessandro},
abstractNote = {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.},
doi = {10.1021/acs.jctc.8b00250},
journal = {Journal of Chemical Theory and Computation},
issn = {1549-9618},
number = 7,
volume = 14,
place = {United States},
year = {2018},
month = {5}
}