Role of Ab Initio Calculations in the Design and Development of Organometallic Lanthanide‐Based Single‐Molecule Magnets
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 …
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
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) …
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 …
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 …
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
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 …
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 …
pentagonal bipyramidal mononuclear DyIII compounds were hydrothermally synthesized …
Bis‐Cyclooctatetraenyl Thulium (II): Highly Reducing Lanthanide Sandwich Single‐Molecule Magnets
Divalent lanthanide organometallics are well‐known highly reducing compounds usually
used for single electron transfer reactivity and small molecule activation. Thus, their very …
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
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 …
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 …
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 …
properties are an ever-growing family of materials where the magnetic properties can be …