The geometric and electronic structures of a Ag13Cu10(SAdm)12X3 nanocluster

2020 ◽  
Vol 49 (47) ◽  
pp. 17164-17168
Author(s):  
Yizheng Bao ◽  
Xiaohang Wu ◽  
Hongjie Gao ◽  
Manman Zhou ◽  
Shuang Chen ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Theoretical Calculations ◽  
Rich Alloy

A Cu-rich alloy nanocluster [Ag13Cu10(SAdm)12]X3 is reported, and its geometric and electronic structures are further determined via theoretical calculations.

Society Photoemission and Photoabsorption Study of YNi2−xCoxB2C Superconductors

2001 ◽  
Vol 678 ◽  
Author(s):  
L.-S. Hsu ◽  
G. Y. Guo ◽  
C.-J. Chen ◽  
M.-D. Lan ◽  
J.-F. Lee
Keyword(s):  
Fine Structure ◽  
Electronic Structures ◽  
Theoretical Calculations ◽  
Structural Parameters ◽  
Photoemission Spectrum ◽  
Partial Density ◽  
Superconducting Transition ◽  
X Ray ◽  
X Ray Absorption ◽  
Exafs Spectra

AbstractThe electronic structures of five polycrystalline YNi2−xCoxB2C (x=0, 0.05, 0.1, 0.15, and 0.2) borocarbide superconductors were studied by photoemission and photoabsorption spectroscopies and theoretical calculations. The valence-band (VB) photoemission spectrum is compared with the theoretical total and partial density-of-states (DOS) curves. The VB satellite is peaked at a binding energy (EB) of 6 eV. The Ni K-edge x-ray absorption near edge spectra (XANES) are compared with the calculated XANES spectra for these intermetallic compounds. Extended x-ray absorption fine structure (EXAFS) spectra at the Ni and Co K edges are analyzed to yield the structural parameters. The decrease of the superconducting transition temperatures (Tc) with addition of Co dopant in these compounds is due to a decrease of the total DOS at the Fermi level (EF).

scholarly journals Synthesis, structural characterization and biological activity of new pyrazolo[4,3-e][1,2,4]triazine acyclonucleosides

2019 ◽  
Author(s):  
Mariusz Mojzych ◽  
Zbigniew Karczmarzyk ◽  
Joanna Matysiak ◽  
Andrzej Fruziński
Keyword(s):  
Electronic Structures ◽  
Model Compound ◽  
Human Cancer ◽  
Theoretical Calculations ◽  
Molecular Structures ◽  
X Ray ◽  
Human Cancer Cell Lines ◽  
Docking Method ◽  
Mcf 7 ◽  
Molecular Docking Method

A series of new pyrazolo[4,3-e][1,2,4]triazine acyclonucleosides 2-5 and 8 were prepared and evaluated for their anticancer activity against human cancer cell lines (MCF-7, K-562) and CDK2/E as well as Abl protein kinases inhibitors. Lipophilicity of the compounds was determined using C-18 and IAM chromatography. In order to confirm molecular structures and synthesis pathway of new acyclonucleosides X-ray analysis was performed for model compound 3. Theoretical calculations at DFT/B3LYP/6-311++G(d,p) level were used for characterization electronic structures of 1–8. The potential antiviral activity of acyclonucleoside 2–8 was tested in silico using molecular docking method.

scholarly journals As-Indaceno[3,2,1,8,7,6-Ghijklm]terrylene: A Near-Infrared Absorbing C70-Fragment

2020 ◽  
Author(s):  
Yuki Tanaka ◽  
Norihito Fukui ◽  
Hiroshi Shinokubo
Keyword(s):  
Electronic Structures ◽  
Near Infrared ◽  
Organic Molecules ◽  
Intramolecular Charge Transfer ◽  
Theoretical Calculations ◽  
Electrochemical Measurement ◽  
Hydrogen Atoms ◽  
Nir Absorption ◽  
Small Band ◽  
Homo Lumo

<div><div><div><p>Carbon and hydrogen are fundamental components of organic molecules and a fascinating plethora of functions can be generated using these two elements. Yet, realizing attractive electronic structures only by using carbon and hydrogen remains challenging. Herein, we report the synthesis and properties of the C70 fragment as- indaceno[3,2,1,8,7,6-ghijklm]terrylene, which exhibits near-infrared (NIR) absorption (up to ca. 1300 nm), even though this molecule consists of only 34 carbon and 14 hydrogen atoms. A remarkably small HOMO–LUMO gap was confirmed by electrochemical measurement and theoretical calculations. Nevertheless, as-indacenoterrylene is surprisingly stable despite the absence of peripheral substituents, which contrasts with the cases of other NIR-absorbing hydrocarbons such as biradicaloids and antiaromatic molecules. The low-energy absorption was attributed to the intramolecular charge- transfer from the electron-rich terrylene segment to the electron-deficient as- indacenopyrene segment. The results of this study thus offer fundamental insights into the design of hydrocarbons with a small band gap.</p></div></div></div>

Synthesis, crystal and electronic structures, physical properties and121Sb and151Eu Mössbauer spectroscopy of the alumo-antimonide Zintl-phase Eu5Al2Sb6

2017 ◽  
Vol 1 (8) ◽  
pp. 1563-1572 ◽  
Author(s):  
Mathis Radzieowski ◽  
Theresa Block ◽  
Thomas Fickenscher ◽  
Yuemei Zhang ◽  
Boniface P. T. Fokwa ◽  
...  
Keyword(s):  
Mössbauer Spectroscopy ◽  
Physical Properties ◽  
Electronic Structures ◽  
Mossbauer Spectroscopy ◽  
Theoretical Calculations ◽  
Zintl Phase ◽  
Mößbauer Spectroscopy

Structural and property investigation of the new Zintl phase Eu5Al2Sb6including121Sb and151Eu Mössbauer spectroscopy and theoretical calculations.

scholarly journals Electronic structures of cyclometalated palladium complexes in the higher oxidation states

2015 ◽  
Vol 44 (37) ◽  
pp. 16586-16591 ◽  
Author(s):  
Bao N. Nguyen ◽  
Luis A. Adrio ◽  
Tim Albrecht ◽  
Andrew J. P. White ◽  
Mark A. Newton ◽  
...  
Keyword(s):  
Absorption Spectroscopy ◽  
Electronic Structures ◽  
Theoretical Calculations ◽  
Palladium Complexes ◽  
Oxidation States ◽  
X Ray ◽  
X Ray Crystallography

Electronic structures of Pd(ii), Pd(iii) and Pd(iv) complexes were examined using X-ray crystallography and absorption spectroscopy, supplemented by theoretical calculations.

scholarly journals As-Indaceno[3,2,1,8,7,6-Ghijklm]terrylene: A Near-Infrared Absorbing C70-Fragment

2020 ◽  
Author(s):  
Yuki Tanaka ◽  
Norihito Fukui ◽  
Hiroshi Shinokubo
Keyword(s):  
Electronic Structures ◽  
Near Infrared ◽  
Organic Molecules ◽  
Intramolecular Charge Transfer ◽  
Theoretical Calculations ◽  
Electrochemical Measurement ◽  
Hydrogen Atoms ◽  
Nir Absorption ◽  
Small Band ◽  
Homo Lumo

<div><div><div><p>Carbon and hydrogen are fundamental components of organic molecules and a fascinating plethora of functions can be generated using these two elements. Yet, realizing attractive electronic structures only by using carbon and hydrogen remains challenging. Herein, we report the synthesis and properties of the C70 fragment as- indaceno[3,2,1,8,7,6-ghijklm]terrylene, which exhibits near-infrared (NIR) absorption (up to ca. 1300 nm), even though this molecule consists of only 34 carbon and 14 hydrogen atoms. A remarkably small HOMO–LUMO gap was confirmed by electrochemical measurement and theoretical calculations. Nevertheless, as-indacenoterrylene is surprisingly stable despite the absence of peripheral substituents, which contrasts with the cases of other NIR-absorbing hydrocarbons such as biradicaloids and antiaromatic molecules. The low-energy absorption was attributed to the intramolecular charge- transfer from the electron-rich terrylene segment to the electron-deficient as- indacenopyrene segment. The results of this study thus offer fundamental insights into the design of hydrocarbons with a small band gap.</p></div></div></div>

scholarly journals Synthesis, Photophysical, and Computational Studies of a Bridged IrΙΙΙ-PtΙΙ Heterodimetallic Complex

Crystals ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 236
Author(s):  
Si-Hai Wu ◽  
Dian-Xue Ma ◽  
Zhong-Liang Gong ◽  
Junjie Ma ◽  
Jiang-Yang Shao ◽  
...  
Keyword(s):  
Excited State ◽  
Electronic Structures ◽  
Theoretical Calculations ◽  
Excitation Wavelength ◽  
Computational Studies ◽  
Ambient Conditions ◽  
Excited State Lifetime ◽  
X Ray ◽  
Experimental Findings ◽  
Single Emission

An IrIII-PtII heterodimetallic complex [(ppy)2Ir(dapz)PtCl2]Cl (4), together with the corresponding monometallic complexes [(dapz)PtCl2] (2) and [(ppy)2Ir(dapz)]Cl (3) was designed and prepared, where dapz is 2,5-di(N-methyl-N′-(pyrid-2-yl)amino)pyrazine and ppy is 2-phenylpyridine, respectively. Single-crystal X-ray analysis was carried out for complex 4, displaying the intermolecular Pt∙∙∙Pt and aromatic plane∙∙∙plane distances of 3.839 and 3.886 Å, respectively. The monometallic complex 2 exhibits a single emission maximum at 432 nm with a shorter excited-state lifetime (τ) of 6 ns, while complex 3 exhibits an emission band at 454 nm with a longer excited-state lifetime of 135 ns in CH3CN (N2-saturated) under ambient conditions. In contrast, the heterodimetallic complex 4 displays intriguing excitation wavelength-dependent dual singlet and triplet emissions. Theoretical calculations of the electronic structures and absorption spectra of these complexes were carried out to assist the interpretation of these experimental findings.

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