New insight into the electronic structure of iron(IV)-oxo porphyrin compound I. A quantum chemical topological analysis

2012 ◽  
Vol 34 (9) ◽  
pp. 780-789 ◽  
Author(s):  
Ignacio Viciano ◽  
Slawomir Berski ◽  
Sergio Martí ◽  
Juan Andrés
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical ◽  
Topological Analysis ◽  
Compound I ◽  
Insight Into

Crystal and electronic structure of the new ternary phosphide Ho5Pd19P12

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Olha Zhak ◽  
Oksana Karychort ◽  
Volodymyr Babizhetskyy ◽  
Chong Zheng
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Structure Property ◽  
X Ray Diffraction ◽  
Structure Property Relationships ◽  
Metallic Bonding ◽  
Crystal And Electronic Structure ◽  
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Abstract The title compound was prepared from the pure elements by sintering. The crystal structure was investigated by means of powder X-ray diffraction data. Ho5Pd19P12 exhibits the hexagonal Ho5Ni19P12-type structure with space group P 6 ‾ 2 m $P‾{6}2m$ , a = 13.1342(2), c = 3.9839(1) Å, R I = 0.060, R p = 0.080. The crystal structure can be described as a combination of two types of the structural units, [HoPd6P3] and [Ho3Pd10P6], respectively, mutually displaced by 1/2 along the crystallographic c axis. Quantum chemical calculations have been performed to analyze the electronic structure and provide deeper insight into the structure-property relationships. The results of the quantum chemical calculations indicate that the material features metallic bonding between Ho and Pd and covalent bonding between Pd and P.

Electronic structure and properties of alkoxymethylenemalonic acid derivatives

1979 ◽  
Vol 44 (5) ◽  
pp. 1423-1433 ◽  
Author(s):  
Dušan Ilavský ◽  
Jiří Krechl ◽  
Petr Trška ◽  
Josef Kuthan
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical ◽  
Chemical Reactivity ◽  
Dipole Moments ◽  
Structure And Properties ◽  
Geometrical Isomers ◽  
H Nmr ◽  
Geometrical Isomerism ◽  
Pmr Spectra ◽  
Insight Into

Six compounds RO(H)C=C(X)CN with R = CH3 or C2H5 and X = CO2CH3, CO2C2H5 or CN are characterized by some spectral data (IR, UV, 1H NMR - solvent effect). The PMR spectra did not confirm the presence of two geometrical isomers. Employing the quantum chemical calculations of the substance with R = CH3 and X = CO2CH3 based on EHT, PPP, HMO and CNDO/2, the geometrical isomerism is discussed in relation to the experimental dipole moments. The HMO indices of chemical reactivity agree with our present synthetic insight into nucleophilic substitution of the derivatives under study.

Matrix Isolation and Electronic Structure of Di- and Tridehydrobenzenes

2010 ◽  
Vol 63 (7) ◽  
pp. 1013 ◽  
Author(s):  
Michael Winkler ◽  
Wolfram Sander
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical ◽  
Structural Information ◽  
Matrix Isolation ◽  
The Past ◽  
Matrix Isolation Spectroscopy ◽  
The Matrix ◽  
Recent Developments ◽  
Quantum Chemical Computations ◽  
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Within the past four decades, matrix isolation spectroscopy has emerged as the method of choice for obtaining direct structural information on benzynes and related dehydroaromatics. In combination with quantum chemical computations, detailed insight into the structure and reactivity of di-, tri-, and tetradehydrobenzenes has been obtained. This Review focuses on rather recent developments in aryne chemistry with a special emphasis on the matrix isolation of tridehydrobenzenes and related systems.

scholarly journals Mono BN-substituted analogues of naphthalene: a theoretical analysis of the effect of BN position on stability, aromaticity and frontier orbital energies

2018 ◽  
Vol 42 (15) ◽  
pp. 12968-12976 ◽  
Author(s):  
Milovan Stojanović ◽  
Marija Baranac-Stojanović
Keyword(s):  
Electronic Structure ◽  
Theoretical Analysis ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Frontier Orbital ◽  
Orbital Energies ◽  
Structure Changes ◽  
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An insight into the electronic structure changes driven by CC → BN substitution in a naphthalene system has been given by quantum chemical calculations.

scholarly journals Indirect bandgap, optoelectronic properties, and photoelectrochemical characteristics of high-purity Ta3N5 photoelectrodes

2021 ◽  
Vol 9 (36) ◽  
pp. 20653-20663
Author(s):  
Johanna Eichhorn ◽  
Simon P. Lechner ◽  
Chang-Ming Jiang ◽  
Giulia Folchi Heunecke ◽  
Frans Munnik ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Properties ◽  
High Purity ◽  
Optoelectronic Properties ◽  
Precise Control ◽  
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The (opto)electronic properties of Ta3N5 photoelectrodes are often dominated by defects, but precise control of these defects provides new insight into the electronic structure, photocarrier transport, and photoelectrochemical function.

scholarly journals Mechanisms of Degradation of Toxic Nerve Agents: Quantum-chemical Insight into Interactions of Sarin and Soman with Molybdenum Dioxide

2020 ◽  
Vol 700 ◽  
pp. 121639 ◽  
Author(s):  
Roman Tsyshevsky ◽  
Ashley R. Head ◽  
Lena Trotochaud ◽  
Hendrik Bluhm ◽  
Maija M. Kuklja
Keyword(s):  
Quantum Chemical ◽  
Nerve Agents ◽  
Molybdenum Dioxide ◽  
Insight Into
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