Novel Co III complexes containing fluorescent coumarin-N-acylhydrazone hybrid ligands: Synthesis, crystal structures, solution studies and DFT calculations

2017 ◽  
Vol 187 ◽  
pp. 130-142 ◽  
Author(s):  
Esther S. Areas ◽  
Bruna Juliana da S. Bronsato ◽  
Thiago M. Pereira ◽  
Guilherme P. Guedes ◽  
Fábio da S. Miranda ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Crystal Structures ◽  
Solution Studies ◽  
Hybrid Ligands

Piperazinediium, Zr(IV) and Ce(IV) pyridine-2,6-dicarboxylates: Syntheses, characterizations, crystal structures, ab initio HF, DFT calculations and solution studies

Polyhedron ◽  
2010 ◽  
Vol 29 (5) ◽  
pp. 1453-1464 ◽  
Author(s):  
Hossein Aghabozorg ◽  
Elham Motieiyan ◽  
Ali R. Salimi ◽  
Masoud Mirzaei ◽  
Faranak Manteghi ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Crystal Structures ◽  
Solution Studies ◽  
Ab Initio Hf

Three green luminescent cadmium complexes containing 8-aminoquinoline ligands: Syntheses, crystal structures, emission spectra and DFT calculations

2008 ◽  
Vol 128 (10) ◽  
pp. 1665-1672 ◽  
Author(s):  
Heng Xu ◽  
Liang-Fang Huang ◽  
Li-Min Guo ◽  
Yuan-Guang Zhang ◽  
Xiao-Ming Ren ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Crystal Structures ◽  
Emission Spectra ◽  
Cadmium Complexes

Crystal structures and DFT calculations of new chlorido-dimethylsulfoxide-MIII (M = Ir, Ru, Rh) complexes with the N-pyrazolyl pyrimidine donor ligand: kinetic vs. thermodynamic isomers

2014 ◽  
Vol 43 (17) ◽  
pp. 6353 ◽  
Author(s):  
María M. Cánaves ◽  
María I. Cabra ◽  
Antonio Bauzá ◽  
Pablo Cañellas ◽  
Kika Sánchez ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Crystal Structures ◽  
Donor Ligand

Novel P,P-diphenylphosphinic amide-TEMPO radicals family: Synthesis, crystal structures, spectroscopic characterization, magnetic properties and DFT calculations

Polyhedron ◽  
2018 ◽  
Vol 144 ◽  
pp. 166-175 ◽  
Author(s):  
Samira G. Reis ◽  
Miguel A. del Águila-Sánchez ◽  
Guilherme P. Guedes ◽  
Yolanda Navarro ◽  
Rafael A. Allão Cassaro ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Dft Calculations ◽  
Crystal Structures ◽  
Spectroscopic Characterization

Crystal structure, phase transition and properties of indium(iii) sulfide

2020 ◽  
Vol 49 (44) ◽  
pp. 15903-15913
Author(s):  
Paweł Wyżga ◽  
Wilder Carrillo-Cabrera ◽  
Lev Akselrud ◽  
Igor Veremchuk ◽  
Jörg Wagler ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Phase Transition ◽  
Dft Calculations ◽  
Crystal Structures ◽  
Thermoelectric Properties ◽  
Structural Part ◽  
Β Phase ◽  
Structure Phase ◽  
Structure Phase Transition

This report presents studies of crystal structures of α- and β-In2S3 as well as a mechanism of the 1st order α–β phase transition. The structural part is supported by an analysis of thermoelectric properties and by DFT calculations.

Halogen-bonding in a new family of tris(haloanilato)metallate(iii) magnetic molecular building blocks

2014 ◽  
Vol 43 (19) ◽  
pp. 7006-7019 ◽  
Author(s):  
Matteo Atzori ◽  
Flavia Artizzu ◽  
Elisa Sessini ◽  
Luciano Marchiò ◽  
Danilo Loche ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Dft Calculations ◽  
Crystal Structures ◽  
General Formula ◽  
Halogen Bonding ◽  
Building Blocks ◽  
New Family ◽  
Molecular Building Blocks

Here we report on new tris(haloanilato)metallate(iii) complexes with general formula [M(X2An)3]3−, their crystal structures, DFT calculations and magnetic properties.

Synthesis, Crystal Structures and DFT Calculations of Two Schiff Base Derivatives of (2-Amino-5-ethyl-thiophen-3-yl)-(2-chloro-phenyl)-methanone

2015 ◽  
Vol 45 (4) ◽  
pp. 193-201 ◽  
Author(s):  
Manpreet Kaur ◽  
Jerry P. Jasinski ◽  
Brian J. Anderson ◽  
Hemmige S. Yathirajan ◽  
K. Byrappa
Keyword(s):  
Schiff Base ◽  
Dft Calculations ◽  
Crystal Structures ◽  
Schiff Base Derivatives ◽  
Derivatives Of
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