Tuning symmetry and magnetic blocking of an exchange-coupled lanthanide ion in isomeric, tetrametallic complexes: [LnCl6(TiCp2)3]

Autor: Ningxin Jiang, Daria D. Nakritskaia, Jiaze Xie, Arun Ramanathan, Sergey A. Varganov, Henry S. La Pierre

Publikováno v: Chemical Science. 14:4302-4307

The synthesis and magnetic properties of two pairs of isomeric, exchange-coupled complexes, [LnCl6(TiCp2)3] (Ln = Gd, Tb), are reported. Magnetic exchange interactions and high local symmetry at the lanthanide ion are used to improve SMM behavior.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e0477938149a05733de9d880fad09960
https://doi.org/10.1039/d2sc06263a

Strong Relativistic Effects in Lanthanide-Based Single-Molecule Magnets

Autor: Vsevolod D. Dergachev, Daria D. Nakritskaia, Sergey A. Varganov

Publikováno v: The journal of physical chemistry letters.

Lanthanide-based single-molecule magnets (SMMs) are promising building blocks for quantum memory and spintronic devices. Designing lanthanide-based SMMs with long spin relaxation time requires a detailed understanding of their electronic structure, i

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ae758a85465119259b029e492068acd5
https://pubmed.ncbi.nlm.nih.gov/35852301

Modeling Spin-Crossover Dynamics

Autor: Sergey A. Varganov, Dmitry A. Fedorov, Saikat Mukherjee

Publikováno v: Annual Review of Physical Chemistry
Annual Review of Physical Chemistry, Annual Reviews, 2021, 72 (1), pp.515-540. ⟨10.1146/annurev-physchem-101419-012625⟩
Annual Review of Physical Chemistry, 2021, 72 (1), pp.515-540. ⟨10.1146/annurev-physchem-101419-012625⟩

International audience; In this article, we review nonadiabatic molecular dynamics (NAMD) methods for modeling spin-crossover transitions. First, we discuss different representations of electronic states employed in the grid-based and direct NAMD sim

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c3d0d369e2e537ea70b790bc88bb351a
https://doi.org/10.1146/annurev-physchem-101419-012625

Intersystem crossing in tunneling regime: T1 → S0 relaxation in thiophosgene

Autor: Sergey A. Varganov, Aleksandr O. Lykhin

Publikováno v: Physical Chemistry Chemical Physics. 22:5500-5508

The T1 excited state relaxation in thiophosgene has attracted much attention as a relatively simple model for the intersystem crossing (ISC) transitions in polyatomic molecules. The very short (20–40 ps) T1 lifetime predicted in several theoretical

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3f58bca7dffd875abb0745d05a9620b0
https://doi.org/10.1039/c9cp06956a

NAST: Nonadiabatic Statistical Theory Package for Predicting Kinetics of Spin-Dependent Processes

Autor: Vsevolod D, Dergachev, Mitra, Rooein, Ilya D, Dergachev, Aleksandr O, Lykhin, Robert C, Mauban, Sergey A, Varganov

Publikováno v: Topics in current chemistry (Cham). 380(2)

We present a nonadiabatic statistical theory (NAST) package for predicting kinetics of spin-dependent processes, such as intersystem crossings, spin-forbidden unimolecular reactions, and spin crossovers. The NAST package can calculate the probabiliti

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::4a9f335b9fe9d450d76cf394cad9f2f2
https://pubmed.ncbi.nlm.nih.gov/35201520