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How to get deeper insights into the optical properties of lanthanide systems: a computational protocol from ligand to complexes

Autor: Carlotto, S., Babetto, L., Rancan, M., Bottaro, G., Casarin, M., Armelao, L.

Publikováno v: Pure and Applied Chemistry.

Theoretical calculations are proving as an essential tool to understand luminescence processes even for systems including lanthanide (Ln3+) ions. As such, the aim of this study is that of presenting a general and comprehensive theoretical protocol ba

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::baf814f1179a855c67c7bdb2d5834d33
https://doi.org/10.1515/pac-2023-0118

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Heterometallic [Ln(hfac)3Cu(acac)2] complexes with late 4f ions

Autor: Bellucci, L., Giordano, L., Carlotto, S., Poneti, G., Rancan, M., Samaritani, S., Armelao, L., Labella, L.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3657::4b77bd82e66fab2ee4f1e15646812179
https://hdl.handle.net/11577/3488141

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Substitutional flexibility and molecular pinning in porphyrin-based interfaces sensitive to NO2

Autor: Cojocariu, I., Carlotto, S., Baranowski, D., Jugovac, M., Schio, L., Floreano, L., Casarin, M., Feyer, V., Schneider, C. M.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3657::ebbce297327059133e005a1af73c726d
https://hdl.handle.net/11577/3488140

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cis-[(η5-C5H5)Fe(η1-CO)(μ-CO)]2, the poor relative betweencisandtranstautomers. A theoretical study of the gas-phase Fe L3-edge and C and O K-edge XAS oftrans-/cis-[(η5-C5H5)Fe(η1-CO)(μ-CO)]2

Autor: Carlotto, S., Casella, G., Sambi, M., Casarin, M.

The relative stability oftrans-[(η5-C5H5)Fe(η1-CO)(μ-CO)]2(trans-I) andcis-Itautomers in a vacuum and in solvents with different dielectric constants (ε) has been investigated by exploiting density functional theory (DFT). Theoretical results ind

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::7ec969053b4e34217b0fd301cc97fbf7
http://hdl.handle.net/10447/527183

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Comparative Experimental and Theoretical Study of the C and O K-Edge X-ray Absorption Spectroscopy in Three Highly Popular, Low Spin Organoiron Complexes: [Fe(CO)5], [(η5-C5H5)Fe(CO)(μ-CO)]2, and [(η5-C5H5)2Fe]

Autor: Carlotto S., Finetti P., De Simone M., Coreno M., Casella G., Sambi M., Casarin M.

The unoccupied electronic structures of three closed-shell, highly popular organoiron complexes ([Fe(CO)5], [(η5-C5H5)Fe(CO)(μ-CO)]2, and [(η5-C5H5)2Fe]; 0, I, and II, respectively) have been investigated both experimentally and theoretically by c

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3658::d6ea77886367c98438e9f7e9cccd1197
http://hdl.handle.net/10447/399422

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New light on an old debate: Does the RCN-PtCl2 bond include any back-donation? RCN←PtCl2 backbonding: Vs. the IR ν CN blue-shift dichotomy in organonitriles-platinum(II) complexes. A thorough density functional theory-energy decomposition analysis study

Autor: Casella, G., FONSECA GUERRA, Celia, Carlotto, S., Sgarbossa, P., Bertani, R., Casarin, M.

Publikováno v: Dalton Transactions, 48(34), 12974-12985. Royal Society of Chemistry
Casella, G, Fonseca Guerra, C, Carlotto, S, Sgarbossa, P, Bertani, R & Casarin, M 2019, ' New light on an old debate: does the RCN-PtCl2 bond include any back-donation? RCN←PtCl2 backbonding: Vs. the IR ν CN blue-shift dichotomy in organonitriles-platinum(II) complexes : A thorough density functional theory-energy decomposition analysis study ', Dalton Transactions, vol. 48, no. 34, pp. 12974-12985 . https://doi.org/10.1039/c9dt02440a

For a series of organonitrile [RCN (R = Me, CF3, Ph, CH3Ph, CF3Ph)] ligands, the nature of the N-Pt bond in the related cis-/trans-(RCN)2PtCl2 complexes has been computationally investigated by Density Functional Theory. A fragment based bond analysi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::1f538b25e60974dc339ad18f52ce5288
http://hdl.handle.net/10447/367282

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Comparative Experimental and Theoretical Study of the Fe L-2,L-3-Edges X-ray Absorption Spectroscopy in Three Highly Popular, Low-Spin Organoiron Complexes: [Fe(CO)(5)], [(eta(5)-C5H5)Fe(CO)(mu-CO)](2), and [(eta(5)-C5H5)(2)Fe]

Autor: Carlotto S., Finetti P., De Simone M., Coreno M., Casella G., Sambi M., Casarin M.

Publikováno v: Inorganic chemistry 58 (2019): 5844–5857. doi:10.1021/acs.inorgchem.9b00226
info:cnr-pdr/source/autori:Carlotto S.; Finetti P.; de Simone M.; Coreno M.; Casella G.; Sambi M.; Casarin M./titolo:Comparative Experimental and Theoretical Study of the Fe L-2,L-3-Edges X-ray Absorption Spectroscopy in Three Highly Popular, Low-Spin Organoiron Complexes: [Fe(CO)(5)], [(eta(5)-C5H5)Fe(CO)(mu-CO)](2), and [(eta(5)-C5H5)(2)Fe]/doi:10.1021%2Facs.inorgchem.9b00226/rivista:Inorganic chemistry/anno:2019/pagina_da:5844/pagina_a:5857/intervallo_pagine:5844–5857/volume:58

The occupied and unoccupied electronic structures of three highly popular, closed shell organoiron complexes ([Fe(CO)(5)], [(eta(5)-C5H5 )Fe(CO)(mu-CO)](2), and [(eta(5)-C5H5)(2)Fe]) have been theoretically investigated by taking advantage of density

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::329a684d2f2c0752dd8202fb2c5b4d12
https://pubs.acs.org/doi/10.1021/acs.inorgchem.9b00226

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