scholarly journals A study of the Group 1 metal tetra-aza macrocyclic complexes [M(Me4cyclen)(L)]+ using electronic structure calculations

2017 ◽  
Vol 46 (44) ◽  
pp. 15301-15310 ◽  
Author(s):  
Hanusha Bhakhoa ◽  
Lydia Rhyman ◽  
Edmond P. Lee ◽  
Daniel K. W. Mok ◽  
Ponnadurai Ramasami ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Structures ◽  
Electronic Structure Calculations ◽  
Macrocyclic Complexes ◽  
Structure Calculations ◽  
Group 1

Metal-cyclen complexes have a number of important applications. In this work, the electronic structures and preparative conditions are investigated for some Group 1 metal (M), [M(Me4cyclen)L]+ complexes.

Molecular and electronic structures of donor-functionalized dysprosium pentadienyl complexes

2015 ◽  
Vol 44 (16) ◽  
pp. 7109-7113 ◽  
Author(s):  
Benjamin M. Day ◽  
Nicholas F. Chilton ◽  
Richard A. Layfield
Keyword(s):  
Electronic Structure ◽  
Electronic Structures ◽  
Electronic Structure Calculations ◽  
Molecular Structures ◽  
Magnetic Axis ◽  
Structure Calculations

The molecular structures of two dysprosium complexes of donor-functionalized pentadienyl ligands are described. Electronic structure calculations reveal that the W-shaped pentadienyl ligand strongly influences the orientation of the main magnetic axis of the ground Kramers doublets in both complexes.

scholarly journals Electronic Structure Calculations of A2Ti2O7(A = Dy, Ho, and Y)

2013 ◽  
Vol 2013 ◽  
pp. 1-8 ◽  
Author(s):  
H. Y. Xiao
Keyword(s):  
Electronic Structure ◽  
Strong Interaction ◽  
Electronic Structures ◽  
Coulomb Repulsion ◽  
Electronic Structure Calculations ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Structural And Electronic Properties ◽  
Structure Calculations ◽  
Irradiation Resistance

Ab initiocalculations have been performed on titanate pyrochlores A2Ti2O7(A = Dy, Ho, and Y) to investigate their electronic structures. The generalized gradient approximation (GGA) +Uformalism has been used to correct the strong onsite Coulomb repulsion between the localized 4f electrons. The effects of effectiveUvalues on the structural and electronic properties of A2Ti2O7(A = Dy, Ho, and Y) have been discussed. It is shown that Dy2Ti2O7and Ho2Ti2O7exhibit different electronic structures from Y2Ti2O7. The strong interaction between Dy and Ho 4f electrons and O 2p orbitals may increase the covalency of〈Dy–O〉and〈Ho–O〉bonds and decrease their irradiation resistance.

scholarly journals Negative ion photoelectron spectroscopy of P2N3−: electron affinity and electronic structures of P2N3˙

2016 ◽  
Vol 7 (7) ◽  
pp. 4667-4675 ◽  
Author(s):  
Gao-Lei Hou ◽  
Bo Chen ◽  
Wesley J. Transue ◽  
David A. Hrovat ◽  
Christopher C. Cummins ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Electron Affinity ◽  
Photoelectron Spectroscopy ◽  
Electronic Structures ◽  
Electronic Structure Calculations ◽  
Negative Ion ◽  
Aromatic Molecule ◽  
High Level ◽  
Structure Calculations

The newly synthesized P2N3−, a planar all-inorganic aromatic molecule is investigated by negative ion photoelectron spectroscopy and high-level ab initio electronic structure calculations.

Electronic structures of methylated azaferrocenes and their borane adducts: Photoelectron spectroscopy and electronic structure calculations

2012 ◽  
Vol 41 (13) ◽  
pp. 3675 ◽  
Author(s):  
Tim J. Brunker ◽  
Branka Kovač ◽  
Konrad Kowalski ◽  
Walther Polit ◽  
Rainer F. Winter ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Photoelectron Spectroscopy ◽  
Electronic Structures ◽  
Electronic Structure Calculations ◽  
Structure Calculations

Ground and Excited Electronic Structures of Metal Encapsulated Nanocages: The Cases of Endohedral M@C20H20 (M = K, Rb, Ca, Sr) and M@C36H36 (M = Na, K, Rb)

2021 ◽  
Author(s):  
Isuru R. Ariyarathna
Keyword(s):  
Electronic Structure ◽  
Excited States ◽  
Electronic Structures ◽  
Electronic Structure Calculations ◽  
High Level ◽  
Structure Calculations

High-level electronic structure calculations were performed to analyze ground and excited states of neutral and cationic endohedral M@C20H20 (M = K, Rb, Ca, Sr) and M@C36H36 (M = Na, K,...

scholarly journals Synthesis and Molecular Properties of Partially Fluorinated DNTTs

2020 ◽  
Author(s):  
Matthias W Tripp ◽  
Daniel Bischof ◽  
Maximilian Dreher ◽  
Gregor Witte ◽  
Ulrich Koert
Keyword(s):  
Thin Films ◽  
Electronic Structure ◽  
Absorption Spectroscopy ◽  
Electronic Structures ◽  
Electronic Structure Calculations ◽  
X Ray ◽  
Wittig Olefination ◽  
X Ray Absorption ◽  
Homo Lumo ◽  
Structure Calculations

1,2,3,4-Tetrafluoro-dinaphthothienothiophene (F4DNTT) and 1,2,3,4,8,9,10,11-octafluoro-dinaphthothienothiophene (F8DNTT) were synthesized via bisthiomethyl alkene intermediates which were accessible by McMurry coupling or Wittig olefination of partially fluorinated naphthalene precursors. DFT-based electronic structure calculations, X-ray absorption spectroscopy (NEXAFS) and UV/Vis measurements were used for HOMO/LUMO gap determination and to analyse the electronic structures of the partially fluorinated DNTTs. Reduced exciton binding was observed in thin films

scholarly journals Synthesis and Molecular Properties of Partially Fluorinated DNTTs

2020 ◽  
Author(s):  
Matthias W Tripp ◽  
Daniel Bischof ◽  
Maximilian Dreher ◽  
Gregor Witte ◽  
Ulrich Koert
Keyword(s):  
Thin Films ◽  
Electronic Structure ◽  
Absorption Spectroscopy ◽  
Electronic Structures ◽  
Electronic Structure Calculations ◽  
X Ray ◽  
Wittig Olefination ◽  
X Ray Absorption ◽  
Homo Lumo ◽  
Structure Calculations

1,2,3,4-Tetrafluoro-dinaphthothienothiophene (F4DNTT) and 1,2,3,4,8,9,10,11-octafluoro-dinaphthothienothiophene (F8DNTT) were synthesized via bisthiomethyl alkene intermediates which were accessible by McMurry coupling or Wittig olefination of partially fluorinated naphthalene precursors. DFT-based electronic structure calculations, X-ray absorption spectroscopy (NEXAFS) and UV/Vis measurements were used for HOMO/LUMO gap determination and to analyse the electronic structures of the partially fluorinated DNTTs. Reduced exciton binding was observed in thin films

Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks

2020 ◽  
Author(s):  
Ali Raza ◽  
Arni Sturluson ◽  
Cory Simon ◽  
Xiaoli Fern
Keyword(s):  
Electronic Structure ◽  
Message Passing ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Computational Cost ◽  
Electronic Structure Calculations ◽  
High Fidelity ◽  
Partial Charges ◽  
Metal Organic ◽  
Structure Calculations

Virtual screenings can accelerate and reduce the cost of discovering metal-organic frameworks (MOFs) for their applications in gas storage, separation, and sensing. In molecular simulations of gas adsorption/diffusion in MOFs, the adsorbate-MOF electrostatic interaction is typically modeled by placing partial point charges on the atoms of the MOF. For the virtual screening of large libraries of MOFs, it is critical to develop computationally inexpensive methods to assign atomic partial charges to MOFs that accurately reproduce the electrostatic potential in their pores. Herein, we design and train a message passing neural network (MPNN) to predict the atomic partial charges on MOFs under a charge neutral constraint. A set of ca. 2,250 MOFs labeled with high-fidelity partial charges, derived from periodic electronic structure calculations, serves as training examples. In an end-to-end manner, from charge-labeled crystal graphs representing MOFs, our MPNN machine-learns features of the local bonding environments of the atoms and learns to predict partial atomic charges from these features. Our trained MPNN assigns high-fidelity partial point charges to MOFs with orders of magnitude lower computational cost than electronic structure calculations. To enhance the accuracy of virtual screenings of large libraries of MOFs for their adsorption-based applications, we make our trained MPNN model and MPNN-charge-assigned computation-ready, experimental MOF structures publicly available.<br>

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