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      The Conformational Dynamics of the Ligands Determines the Electronic Circular Dichroism of the Chiral Au 38(SC 2H 4Ph) 24 Cluster

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          Abstract

          Effects of the conformational dynamics of 2-PET protective ligands on the electronic circular dichroism (ECD) of the chiral Au 38(SC 2H 4Ph) 24 cluster are investigated. We adopt a computational protocol in which ECD spectra are calculated via the first principle polTDDFT approach on a series of conformations extracted from MD simulations by using Essential Dynamics (ED) analysis, and then properly weighted to predict the final spectrum. We find that the experimental spectral features are well reproduced, whereas significant discrepancies arise when the spectrum is calculated using the experimental X-ray structure. This result unambiguously demonstrates the need to account for the conformational effects in the ECD modeling of chiral nanoclusters. The present procedure proved to be able of capturing the essential conformational features of the dynamic Au 38(SC 2H 4Ph) 24 system, opening the possibility to model the ECD of soluble chiral nanoclusters in a realistic way.

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          Generalized Gradient Approximation Made Simple

          John P Perdew, Kieron Burke, Matthias Ernzerhof (1997)
          Article 0 comments Cited 28277 times – based on 0 reviews     Review now
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            A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.

            Stefan Grimme, Jens Antony, Stephan Ehrlich … (2010)
            The method of dispersion correction as an add-on to standard Kohn-Sham density functional theory (DFT-D) has been refined regarding higher accuracy, broader range of applicability, and less empiricism. The main new ingredients are atom-pairwise specific dispersion coefficients and cutoff radii that are both computed from first principles. The coefficients for new eighth-order dispersion terms are computed using established recursion relations. System (geometry) dependent information is used for the first time in a DFT-D type approach by employing the new concept of fractional coordination numbers (CN). They are used to interpolate between dispersion coefficients of atoms in different chemical environments. The method only requires adjustment of two global parameters for each density functional, is asymptotically exact for a gas of weakly interacting neutral atoms, and easily allows the computation of atomic forces. Three-body nonadditivity terms are considered. The method has been assessed on standard benchmark sets for inter- and intramolecular noncovalent interactions with a particular emphasis on a consistent description of light and heavy element systems. The mean absolute deviations for the S22 benchmark set of noncovalent interactions for 11 standard density functionals decrease by 15%-40% compared to the previous (already accurate) DFT-D version. Spectacular improvements are found for a tripeptide-folding model and all tested metallic systems. The rectification of the long-range behavior and the use of more accurate C(6) coefficients also lead to a much better description of large (infinite) systems as shown for graphene sheets and the adsorption of benzene on an Ag(111) surface. For graphene it is found that the inclusion of three-body terms substantially (by about 10%) weakens the interlayer binding. We propose the revised DFT-D method as a general tool for the computation of the dispersion energy in molecules and solids of any kind with DFT and related (low-cost) electronic structure methods for large systems.
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              Density-functional thermochemistry. III. The role of exact exchange

              Axel D. Becke (1993)
              Article 0 comments Cited 3736 times – based on 0 reviews     Review now
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                Author and article information

                Journal
                Journal ID (nlm-ta): J Phys Chem Lett
                Journal ID (iso-abbrev): J Phys Chem Lett
                Journal ID (publisher-id): jz
                Journal ID (coden): jpclcd
                Title: The Journal of Physical Chemistry Letters
                Publisher: American Chemical Society
                ISSN (Electronic): 1948-7185
                Publication date (Electronic): 14 February 2023
                Publication date Collection: 23 February 2023
                Volume: 14
                Issue: 7
                Pages: 1941-1948
                Affiliations
                [† ]Dipartimento di Scienze Chimiche e Farmaceutiche, Università di Trieste , Via L. Giorgieri 1, 34127 Trieste, Italy
                [‡ ]Istituto Nanoscienze, CNR-NANO, Center S3 , Via G. Campi 213/A, 41100 Modena, Italy
                [§ ]CNR-ICCOM, Consiglio Nazionale delle Ricerche , via G. Moruzzi 1, 56124, Pisa, Italy
                [∥ ]Dipartimento di Scienze Chimiche, Università di Padova , Via Francesco Marzolo 1, 35131 Padova, Italy
                [⊥ ]Dipartimento di Scienze Fisiche e Chimiche, Università dell’Aquila , Via Vetoio, 67100, l’Aquila, Italy
                Author notes
                Author information
                https://orcid.org/0000-0003-3389-0989
                https://orcid.org/0000-0002-8225-6119
                https://orcid.org/0000-0001-5337-4450
                https://orcid.org/0000-0001-6707-108X
                https://orcid.org/0000-0003-2959-0158
                https://orcid.org/0000-0003-3700-7903
                Article
                DOI: 10.1021/acs.jpclett.2c03923
                PMC ID: 9940292
                PubMed ID: 36787099
                SO-VID: f1d7ebf8-2203-490a-b35f-0e38ba23bdfd
                Copyright © © 2023 The Authors. Published by American Chemical Society
                License:

                Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained ( https://creativecommons.org/licenses/by/4.0/).

                History
                Date received : 28 December 2022
                Date accepted : 10 February 2023
                Funding
                Funded by: Beneficentia Stiftung, doi 10.13039/100016990;
                Award ID: NA
                Funded by: Università degli Studi di Trieste, doi 10.13039/501100012306;
                Award ID: NA
                Categories
                Subject: Letter
                Custom metadata
                document-id-old-9 jz2c03923
                document-id-new-14 jz2c03923
                ccc-price

                ScienceOpen disciplines: Physical chemistry
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                ScienceOpen disciplines: Physical chemistry

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