scholarly journals Matrix-isolation and computational study of the HKrCCH⋯HCCH complex

RSC Advances ◽  
2015 ◽  
Vol 5 (45) ◽  
pp. 35783-35791 ◽  
Author(s):  
Knut Willmann ◽  
Thomas Vent-Schmidt ◽  
Markku Räsänen ◽  
Sebastian Riedel ◽  
Leonid Khriachtchev
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Computational Study ◽  
Matrix Isolation

The HKrCCH⋯HCCH complex is identified in a Kr matrix with the H–Kr stretching bands at 1316.5 and 1305 cm−1. The assignment is fully supported by extensive quantum chemical calculations.

The decomposition of benzenesulfonyl azide: a matrix isolation and computational study

2017 ◽  
Vol 19 (5) ◽  
pp. 3792-3799 ◽  
Author(s):  
Guohai Deng ◽  
Xuelin Dong ◽  
Qifan Liu ◽  
Dingqing Li ◽  
Hongmin Li ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Direct Observation ◽  
Quantum Chemical ◽  
Computational Study ◽  
Matrix Isolation ◽  
The Novel ◽  
Curtius Rearrangement

The stepwise Curtius-rearrangement of benzenesulfonyl azide, PhS(O)2N3, has been proven experimentally by the direct observation of the novel intermediates sulfonyl nitrene PhS(O)2N and N-sulfonyl imine PhNSO2 and theoretically by quantum chemical calculations.

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.

scholarly journals A combined quantum-chemical and matrix-isolation study on molecular manganese fluorides

2016 ◽  
Vol 45 (12) ◽  
pp. 5038-5044 ◽  
Author(s):  
Felix Brosi ◽  
Tobias Schlöder ◽  
Alexei Schmidt ◽  
Helmut Beckers ◽  
Sebastian Riedel
Keyword(s):  
Ir Spectroscopy ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Matrix Isolation

Molecular manganese fluorides were studied in solid neon, argon and fluorine using IR spectroscopy and quantum-chemical calculations at DFT and CCSD(T) levels.

Low-energy excited states of divanadium: a matrix isolation and MRCI study

2016 ◽  
Vol 18 (21) ◽  
pp. 14667-14677 ◽  
Author(s):  
Olaf Hübner ◽  
Hans-Jörg Himmel
Keyword(s):  
Quantum Chemical Calculations ◽  
Excited States ◽  
Configuration Interaction ◽  
Quantum Chemical ◽  
Matrix Isolation ◽  
Electronic States ◽  
Low Energy ◽  
Excited Electronic States ◽  
Complete Active Space ◽  
Self Consistent

The ground and excited electronic states of the vanadium dimer (V2) have been studied using Ne matrix isolation experiments and quantum chemical calculations (multireference configuration interaction based on complete active space self-consistent orbitals).

scholarly journals Identification of the early intermediates formed in ozonolysis of cis-2-butene and limonene: a theoretical and matrix isolation study

RSC Advances ◽  
2019 ◽  
Vol 9 (35) ◽  
pp. 20100-20106
Author(s):  
Shan-shan Li ◽  
Xiao-yang Yang ◽  
Yi-sheng Xu ◽  
Lei Jiang
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Matrix Isolation ◽  
Isolation Technique ◽  
The Matrix

This study combined quantum chemical calculations and the matrix isolation technique to identify the formation of primary intermediates from the ozonolysis of cis-2-butene and limonene.

Matrix isolation ESR spectroscopy and quantum chemical calculations on 5-methylhexa-1,2,4-triene-1,3-diyl, a highly delocalized triplet “hybrid” carbene

2012 ◽  
Vol 14 (6) ◽  
pp. 2032 ◽  
Author(s):  
Eugenii Ya. Misochko ◽  
Alexander V. Akimov ◽  
Denis V. Korchagin ◽  
Artem A. Masitov ◽  
Konstantin N. Shavrin
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Esr Spectroscopy ◽  
Matrix Isolation
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