Cover Picture: Dynamic Magnetic and Optical Insight into a High Performance Pentagonal Bipyramidal DyIII Single-Ion Magnet (Chem. Eur. J. 24/2017)

OpenMolcas: From Source Code to Insight

In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOLCAS product to the open-source platform. The paper initially describes the technical details of the new software development platform. This is followed by brief presentations of many new methods, implementations, and features of the OpenMolcas program suite. These developments include novel wave function methods such as stochastic complete active space self-consistent field, density matrix renormalization group (DMRG) methods, and hybrid multico…

Dynamic Magnetic and Optical Insight into a High Performance Pentagonal Bipyramidal Dy(III) Single-Ion Magnet

The pentagonal bipyramidal single-ion magnets (SIMs) are among the most attractive prototypes of high-performance single-molecule magnets (SMMs). Here, a fluorescence-active phosphine oxide ligand CyPh2PO (=cyclohexyl(diphenyl)phosphine oxide) was introduced into [Dy(CyPh2PO)2(H2O)5]Br3⋅2 (CyPh2PO)⋅EtOH⋅3 H2O, and combined dynamic magnetic measurement, optical characterization, ab initio calculation, and magneto-optical correlation of this high-performance pseudo-D5h DyIII SIM with large Ueff (508(2) K) and high magnetic hysteresis temperature (19 K) were performed. This work provides a deeper insight into the rational design of promising molecular magnets.

Dynamic Magnetic and Optical Insight into a High Performance Pentagonal Bipyramidal Dy(III) Single-Ion Magnet

The pentagonal bipyramidal single-ion magnets (SIMs) are among the most attractive prototypes of high-performance single-molecule magnets (SMMs). Here, a fluorescence-active phosphine oxide ligand CyPh2PO (=cyclohexyl(diphenyl)phosphine oxide) was introduced into [Dy(CyPh2PO)2(H2O)5]Br3⋅2 (CyPh2PO)⋅EtOH⋅3 H2O, and combined dynamic magnetic measurement, optical characterization, ab initio calculation, and magneto-optical correlation of this high-performance pseudo-D5h DyIII SIM with large Ueff (508(2) K) and high magnetic hysteresis temperature (19 K) were performed. This work provides a deeper insight into the rational design of promising molecular magnets. peerReviewed

CCDC 1519259: Experimental Crystal Structure Determination

Related Article: Yan-Cong Chen, Jun-Liang Liu, Yan-Hua Lan, Zhi-Qiang Zhong, Akseli Mansikkamäki, Liviu Ungur, Quan-Wen Li, Jian-Hua Jia, Liviu F. Chibotaru, Jun-Bo Han, Wolfgang Wernsdorfer, Xiao-Ming Chen, and Ming-Liang Tong|2017|Chem.-Eur.J.|23|5708|doi:10.1002/chem.201606029

CCDC 1519258: Experimental Crystal Structure Determination

Related Article: Yan-Cong Chen, Jun-Liang Liu, Yan-Hua Lan, Zhi-Qiang Zhong, Akseli Mansikkamäki, Liviu Ungur, Quan-Wen Li, Jian-Hua Jia, Liviu F. Chibotaru, Jun-Bo Han, Wolfgang Wernsdorfer, Xiao-Ming Chen, and Ming-Liang Tong|2017|Chem.-Eur.J.|23|5708|doi:10.1002/chem.201606029