Role of Ab Initio Calculations in the Design and Development of Organometallic Lanthanide‐Based Single‐Molecule Magnets

A Swain, A Sarkar, G Rajaraman - Chemistry–An Asian Journal, 2019 - Wiley Online Library
Single‐molecule magnets based on lanthanides are very attractive due to their potential
applications proposed in the area of microelectronic devices. Very recent advances in this …

Luminescence, chiroptical, magnetic and ab initio crystal-field characterizations of an enantiopure helicoidal Yb (III) complex

F Gendron, S Di Pietro, LA Galán, F Riobé… - Inorganic Chemistry …, 2021 - pubs.rsc.org
The electronic structure of a chiral Yb (III)-based complex is fully determined by taking
advantage of experimental magnetic, luminescence, and chiroptical (NIR-ECD and CPL) …

Spin–orbit natural transition orbitals and spin-forbidden transitions

R Feng, X Yu, J Autschbach - Journal of Chemical Theory and …, 2021 - ACS Publications
Natural transition orbitals (NTOs) are in widespread use for visualizing and analyzing
electronic transitions. The present work introduces the analysis of formally spin-forbidden …

Characterization of berkelium (III) dipicolinate and borate compounds in solution and the solid state

MA Silver, SK Cary, JA Johnson, RE Baumbach… - Science, 2016 - science.org
INTRODUCTION Developing the chemistry of late actinides is hindered by the lack of
availability of isotopes, the need for specialized research facilities, and the nuclear instability …

The roles of 4f-and 5f-orbitals in bonding: a magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study

WW Lukens, M Speldrich, P Yang, TJ Duignan… - Dalton …, 2016 - pubs.rsc.org
The electronic structures of 4f3/5f3 Cp′′ 3M and Cp′′ 3M· alkylisocyanide complexes,
where Cp′′ is 1, 3-bis-(trimethylsilyl) cyclopentadienyl, are explored with a focus on the …

Experimental and Theoretical Interpretation on the Magnetic Behavior in a Series of Pentagonal‐Bipyramidal DyIII Single‐Ion Magnets

M Li, H Wu, Q Yang, H Ke, B Yin, Q Shi… - … A European Journal, 2017 - Wiley Online Library
Taking advantage of the steric hindrance and charge‐driving effects, four air‐stable
pentagonal bipyramidal mononuclear DyIII compounds were hydrothermally synthesized …

Bis‐Cyclooctatetraenyl Thulium (II): Highly Reducing Lanthanide Sandwich Single‐Molecule Magnets

J Moutet, J Schleinitz, L La Droitte… - Angewandte …, 2021 - Wiley Online Library
Divalent lanthanide organometallics are well‐known highly reducing compounds usually
used for single electron transfer reactivity and small molecule activation. Thus, their very …

Low-Spin Fe (III) Macrocyclic Complexes of Imidazole-Appended 1, 4, 7-Triazacyclononane as Paramagnetic Probes

PB Tsitovich, F Gendron, AY Nazarenko… - Inorganic …, 2018 - ACS Publications
Two macrocyclic complexes of 1, 4, 7-triazacyclononane (TACN), one with N-methyl
imidazole pendants,[Fe (Mim)] 3+, and one with unsubstituted NH imidazole pendants,[Fe …

Combined experimental/theoretical study on the luminescent properties of homoleptic/heteroleptic erbium (III) anilate-based 2D coordination polymers

S Ashoka Sahadevan, F Manna, A Abhervé… - Inorganic …, 2021 - ACS Publications
The synthesis, structural and photophysical characterization, and theoretical studies on
homo/heteroleptic neutral 2D-layered coordination polymers (CPs), obtained by combining …

Lanthanide-Based Metal–Organic Frameworks with Single-Molecule Magnet Properties

F Manna, M Oggianu, N Avarvari, ML Mercuri - Magnetochemistry, 2023 - mdpi.com
Lanthanide metal–organic frameworks (Ln-MOFs) showing single-molecule magnet (SMM)
properties are an ever-growing family of materials where the magnetic properties can be …