β-Heterosubstituted Acrylonitriles − Electronic Structure Study by UV-Photoelectron Spectroscopy and Quantum Chemical Calculations

2009 ◽  
Vol 113 (11) ◽  
pp. 2387-2396 ◽  
Author(s):  
Anna Chrostowska ◽  
Thi Xuan Mai Nguyen ◽  
Alain Dargelos ◽  
Saïd Khayar ◽  
Alain Graciaa ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical Calculations ◽  
Photoelectron Spectroscopy ◽  
Quantum Chemical ◽  
Structure Study ◽  
Uv Photoelectron Spectroscopy

scholarly journals Conformational behavior and electronic structure of silylketenes studied with quantum chemical calculations and photoelectron spectroscopy

1997 ◽  
Vol 75 (12) ◽  
pp. 1851-1861 ◽  
Author(s):  
Heidi M. Muchall ◽  
Nick H. Werstiuk ◽  
Jiangong Ma ◽  
Thomas T. Tidwell ◽  
Kuangsen Sung
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical Calculations ◽  
Photoelectron Spectroscopy ◽  
Quantum Chemical ◽  
Computational Study ◽  
Photoelectron Spectra ◽  
Conformational Behavior ◽  
Torsional Angle ◽  
Orbital Interaction ◽  
Orbital Energies

The He(I) photoelectron spectra of silylketenes (Me3Si)2C=C=O (1), Me5Si2CH=C=O (2), Me2Si(CH=C=O)2 (3), MeSi(CH=C=O)3 (4), (SiMe2CH=C=O)2 (5), and (CH2SiMe2CH=C=O)2 (6) have been recorded and their structures and orbital energies have been calculated by ab initio methods. Orbital energies for disilanes 2 and 5 are strongly dependent on a Si-Si-C-C torsional angle due to σ–π orbital interaction. Comparisons between experimental and simulated spectra show that 2 and 5 prefer conformations in which the Si—Si bond and ketene group(s) are approximately orthogonal (113° and 111°, respectively). Silylalkenes Me5Si2CH=CH2 (7) and (SiMe2CH=CH2)2 (8), which have been included in the computational study, show the same behavior as their corresponding silylketenes. Silylbis- and trisketenes 3–6 do not exhibit π–π interaction of any significance. For Si—Si containing compounds, the best agreement between experimental and computed data was obtained when Becke3LYP/6-31G*//HF/3-21G* was employed. Keywords: conformational behavior, electronic structure, photoelectron spectroscopy, quantum chemical calculations, silylketenes.

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 ◽  
Insight Into

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.

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