Different electronic structure of phosphonyl radical adducts of N-heterocyclic carbenes, silylenes and germylenes: EPR spectroscopic study and DFT calculations

2010 ◽  
Vol 1 (2) ◽  
pp. 234 ◽  
Author(s):  
Dennis Sheberla ◽  
Boris Tumanskii ◽  
Adam C. Tomasik ◽  
Amitabha Mitra ◽  
Nicholas J. Hill ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Spectroscopic Study ◽  
Heterocyclic Carbenes ◽  
Phosphonyl Radical

Aryl-substituted Triarsiranes: Synthesis and Reactivity

2020 ◽  
Author(s):  
André Schumann ◽  
Jonas Bresien ◽  
Malte Fischer ◽  
Christian Hering-Junghans
Keyword(s):  
Organic Chemistry ◽  
Electronic Structure ◽  
Heterocyclic Carbenes ◽  
Synthetic Approaches ◽  
Inorganic And Organic

Cyclotriarsanes are rare and limited synthetic approaches have hampered reactivity studies on these systems. Described in here is a scalable synthetic protocol towards (AsAr)<sub>3</sub> (Ar = Dip, 2,6-<sup>i</sup>Pr<sub>2</sub>-C<sub>6</sub>H<sub>3</sub>; Tip, 2,4,6-<sup>i</sup>Pr<sub>3</sub>-C<sub>6</sub>H<sub>2</sub>), which allowed to study their reactivity towards [Cp<sub>2</sub>Ti(C<sub>2</sub>(SiMe<sub>3</sub>)<sub>2</sub>], affording titanocene diarsene complexes and towards N-heterocyclic carbenes (NHCs) to give straightforward access to a variety of NHC-arsinidene adducts. The electronic structure of the titanium diarsene complxes has been studied and they are best described as Ti(IV) species with a doubly reduced As<sub>2</sub>Ar<sub>2</sub> ligand. These findings will make (AsAr)<sub>3</sub> valuable precursors in the synthetic inorganic and organic chemistry.

DFT calculations of electronic structure evaluation and intermolecular interactions of p53-derived peptides with cytotoxic effect on breast cancer

2021 ◽  
Vol 140 (8) ◽  
Author(s):  
Carolina Barrientos-Salcedo ◽  
Maricarmen Lara-Rodríguez ◽  
Linda Campos-Fernández ◽  
Martha Legorreta-Herrera ◽  
Isabel Soto-Cruz ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Intermolecular Interactions ◽  
Cytotoxic Effect ◽  
Structure Evaluation

scholarly journals High-resolution x-ray spectroscopic study of the electronic structure of the prototypicalp-type transparent conducting oxideCuAlO2

2005 ◽  
Vol 72 (19) ◽  
Author(s):  
D. J. Aston ◽  
D. J. Payne ◽  
A. J. H. Green ◽  
R. G. Egdell ◽  
D. S. L. Law ◽  
...  
Keyword(s):  
Electronic Structure ◽  
High Resolution ◽  
Spectroscopic Study ◽  
X Ray ◽  
Transparent Conducting

Electronic structure and optical properties of Cs2HgI4: Experimental study and band-structure DFT calculations

2015 ◽  
Vol 42 ◽  
pp. 351-360 ◽  
Author(s):  
A.A. Lavrentyev ◽  
B.V. Gabrelian ◽  
V.T. Vu ◽  
P.N. Shkumat ◽  
G.L. Myronchuk ◽  
...  
Keyword(s):  
Experimental Study ◽  
Optical Properties ◽  
Electronic Structure ◽  
Band Structure ◽  
Dft Calculations

Electronic structure of crystalline uranium nitride: LCAO DFT calculations

2007 ◽  
Vol 48 (S1) ◽  
pp. S125-S133 ◽  
Author(s):  
R. A. Évarestov ◽  
A. I. Panin ◽  
M. V. Losev
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Uranium Nitride

Coumaraz-2-on-4-ylidene: Ambiphilic N-Heterocyclic Carbenes with a Tunable Electronic Structure

2018 ◽  
Vol 130 (28) ◽  
pp. 8739-8743 ◽  
Author(s):  
Hayoung Song ◽  
Hyunho Kim ◽  
Eunsung Lee
Keyword(s):  
Electronic Structure ◽  
Heterocyclic Carbenes
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