The first water-soluble polynuclear metallamacrocyclic Sr(ii)–Cu(ii) complex based on simple glycinehydroximate ligands

2019 ◽  
Vol 48 (28) ◽  
pp. 10479-10487 ◽  
Author(s):  
Marina A. Katkova ◽  
Galina S. Zabrodina ◽  
Grigory Yu. Zhigulin ◽  
Evgeny V. Baranov ◽  
Maria M. Trigub ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Water Soluble ◽  
Theoretical Studies ◽  
Experimental And Theoretical Studies

Experimental and theoretical studies of a new strontium metallacrown reveal the specific central ion influence on molecular and electronic structures of metallamacrocycles.

Control of aurophilic interaction: conformations and electronic structures of one-dimensional supramolecular architectures

2017 ◽  
Vol 46 (25) ◽  
pp. 8077-8082 ◽  
Author(s):  
Hiroaki Imoto ◽  
Shintaro Nishiyama ◽  
Takashi Yumura ◽  
Seiji Watase ◽  
Kimihiro Matsukawa ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Theoretical Studies ◽  
Ordered Structures ◽  
One Dimensional ◽  
Supramolecular Architectures ◽  
Aurophilic Interaction ◽  
Experimental And Theoretical Studies

Experimental and theoretical studies demonstrated that higher-ordered structures of one-dimensional aurophilic chains directly influenced their electronic structures.

Experimental and Theoretical Studies on the Structural and Vibrational Spectra of Schiff Base and Their Complex

2019 ◽  
Vol 8 (1) ◽  
pp. 47-55
Author(s):  
Hadjer Far ◽  
Tahar Benaissa ◽  
Abdelhak Mohamed Touadjine ◽  
Asma Mostefai ◽  
Sofiane Daoudi ◽  
...  
Keyword(s):  
Schiff Base ◽  
Nmr Spectroscopy ◽  
Frequency Analysis ◽  
Electronic Structures ◽  
Vibrational Frequency ◽  
Spectroscopic Properties ◽  
Point Of View ◽  
Basis Set ◽  
Theoretical Studies ◽  
Experimental And Theoretical Studies

The synthesis of 5,5 '- (ethane-1,2-diylbis (azaneylylidene)) bis (3-undecyl-1,5-dihydro-4H-1,2,4-triazol-4-amine) and its Co (II) complex was carried out, and their structural spectroscopic properties were determined. The mode of bonding for the complexes was accomplished based on the elemental analysis, IR, UV-Vis, and NMR spectroscopy. Electronic structures and spectroscopic properties of the title compound were investigated from the calculative point of view. DFT/B3LYP optimization was performed based on the 6–31++G(d,p) basis set. In addition, the vibrational frequency analysis was performed with the optimized geometry at the same level of theory.

scholarly journals EXPERIMENTAL AND THEORETICAL STUDIES OF THE ELECTRONIC STRUCTURES OF AuAl2 AND PtGa2

2002 ◽  
Vol 09 (02) ◽  
pp. 1251-1255 ◽  
Author(s):  
L.-S. HSU ◽  
G. Y. GUO ◽  
J. D. DENLINGER ◽  
J. W. ALLEN
Keyword(s):  
Synchrotron Radiation ◽  
Band Structure ◽  
First Principles ◽  
Electronic Structures ◽  
Theoretical Studies ◽  
Band Structure Calculations ◽  
Densities Of States ◽  
Experimental And Theoretical Studies ◽  
Structure Calculations ◽  
Experimental Dispersion

Synchrotron-radiation-excited angle-resolved photoemission spectra for the (100) and (111) faces of AuAl 2 and the (111) face of PtGa 2 are presented, along with derived experimental dispersion relations. These bands are compared with those obtained from the first-principles theoretical band-structure calculations. The total densities of states at the Fermi energy for these two materials are compared with those obtained from the specific-heat measurements. The energy variations of Au and Pt 5d bands for AuAl 2 and PtGa 2, respectively, show atomic-like behavior in the photon-energy range of 80–220 eV.

The Stabilizing Effect of Pre-Equilibria: A Trifluoromethyl Complex as CF2 Reservoir in Catalytic Olefin Difluorocarbenation

2020 ◽  
Author(s):  
Thomas Louis-Goff ◽  
Huu Vinh Trinh ◽  
Eileen Chen ◽  
Arnold L. Rheingold ◽  
Christian Ehm ◽  
...  
Keyword(s):  
High Selectivity ◽  
Side Reactions ◽  
Theoretical Studies ◽  
Attractive Feature ◽  
Catalyst Recovery ◽  
Wide Range ◽  
Stabilizing Effect ◽  
Experimental And Theoretical Studies

A new, efficient, catalytic difluorocarbenation of olefins to give 1,1-difluorocyclopropanes is presented. The catalyst, an organobismuth complex, uses TMSCF<sub>3</sub> as a stoichiometric difluorocarbene source. We demonstrate both the viability and robustness of this reaction over a wide range of alkenes and alkynes, including electron-poor alkenes, to generate the corresponding 1,1-difluorocyclopropanes and 1,1-difluorocyclopropenes. Ease of catalyst recovery from the reaction mixture is another attractive feature of this method. In depth experimental and theoretical studies showed that the key difluorocarbene-generating step proceeds through a bismuth non-redox synchronous mechanism generating a highly reactive free CF<sub>2</sub> in an endergonic pre-equilibrium. It is the reversibility when generating the difluorocarbene that accounts for the high selectivity, while minimizing CF<sub>2</sub>-recombination side-reactions.

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