Výsledky vyhledávání - "Snefrid Gundersen"

The molecular structures, conformations and force fields of bis(chloroimino)butanedinitrile as studied by gas-phase electron diffraction and quantum chemical calculations

Autor: H. Thomassen, Snefrid Gundersen, Svein Samdal

Publikováno v: Journal of Molecular Structure. 928:182-188

Quantum chemical calculations using levels up to MP2(Full)/aug-cc-pVTZ have been applied. B3LYP calculations using the 6-31G* basis set reveal that there are four conformations of bis(chloroimino)butanedinitrile. The planar anti-ZZ conformer with C2h

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https://doi.org/10.1016/j.molstruc.2009.03.032

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Molecular structures, conformations, force fields and large amplitude motion of cis-3-chloro-2-propen-1-ol as studied by quantum chemical calculations and gas electron diffraction augmented with quantum chemical calculations on 2-propen-1-ol

Autor: T. G. Strand, Hanno Priebe, Ragnhild Seip, Svein Samdal, Snefrid Gundersen

Publikováno v: Journal of Molecular Structure. 921:72-79

B3LYP and MP2(F) quantum chemical calculations have been performed for 2-propen-1-ol using the cc-pVTZ basis set. Five stable conformations are detected and related to the two conformations observed experimentally. The calculated normal frequencies a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a6923d205ebbd6a33ede2f033736ef2c
https://doi.org/10.1016/j.molstruc.2008.12.036

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Benzene; high level quantum chemical calculations, gas electron diffraction pattern recorded on Fuji imaging plates and a method to explore systematic discrepancies which was used to determine an improved sector correction

Autor: T. G. Strand, Svein Samdal, Snefrid Gundersen, Hans V. Volden

Publikováno v: Journal of Molecular Structure. 832:164-171

The C C bond distance in molecular benzene is used by several electron diffraction groups to calibrate the electron wavelength in a gas electron diffraction experiment. It is therefore important to compare the applied r a value against the currently

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::fa6e9cd3aebcf9b820f14750a567c684
https://doi.org/10.1016/j.molstruc.2006.08.016

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Molecular Structure of Triphenylamine in the Gas Phase

Autor: V. A. Naumov, Hans V. Volden, Snefrid Gundersen, Svein Samdal, A. V. Naumov

Publikováno v: Russian Journal of General Chemistry. 75:1956-1961

The molecular structure of triphenylamine was studied by gas-phase electron diffraction in combination with ab initio calculations. It is found that in the gas phase at 160°C the molecule possesses C3 symmetry. The principal geometric parameters are

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::4b81f9938f9727e8f4a4bede7d996a9f
https://doi.org/10.1007/s11176-006-0021-3

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Electron diffraction study of meta- and para-fluoronitrobenzene using results from quantum chemical calculations. Trends in the carbon–halogen bond length found in ortho-, meta- and para-halonitrobenzenes (Halo=F, Cl, Br, I)

Autor: Igor F. Shishkov, Snefrid Gundersen, Lev V. Vilkov, L. V. Khristenko, Svein Samdal, Hans V. Volden

Publikováno v: Journal of Molecular Structure. 693:133-140

The molecular geometry of meta - and para -fluoronitrobenzene has been determined by gas electron diffraction and quantum chemical calculations using HF, MP2 and DFT, and 6-311G**, 6-311++G** and cc-pVTZ basis sets. The obtained geometrical parameter

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https://doi.org/10.1016/j.molstruc.2004.02.022

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The molecular structure, conformation, force field and potential function to internal rotation of 2,2-dichloroacetamide as studied by quantum chemical calculations and gas electron diffraction data from photographic plates using a commercial scanner

Autor: Snefrid Gundersen, Ragnhild Seip, T. G. Strand, Svein Samdal

Publikováno v: Journal of Molecular Structure. 691:149-158

A description of how we presently use a commercial scanner to obtain electron diffraction data from photographic plates is given. Compared to data previously obtained from a microdensitometer the R -factors and the derived standard deviations for the

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https://doi.org/10.1016/j.molstruc.2003.11.039

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[Untitled]

Autor: L. V. Khristenko, Igor F. Shishkov, Snefrid Gundersen, Svein Samdal, Lev V. Vilkov

Publikováno v: Structural Chemistry. 14:151-157

The molecular structure of ortho-fluoronitrobenzene (o-FNB) has been investigated by gas-phase electron diffraction and ab initio MO calculations. The geometrical parameters and force fields of o-FNB were calculated by ab initio and DFT methods. The

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https://doi.org/10.1023/a:1022186315129

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The molecular structure, conformation, potential to internal rotation and force field of 2-chloro-2,2-difluoroacetamide applying gas electron diffraction, quantum chemical calculations and two different methods of vibrational corrections

Autor: Dmitry J. Shorokhov, V.A. Sipachev, Snefrid Gundersen, V. P. Novikov, Svein Samdal, Ragnhild Seip

Publikováno v: Journal of Molecular Structure. :97-114

2-Chloro-2,2-difluoroacetamide has been studied by electron diffraction (ED) and ab initio Hartree–Fock (HF) calculations with 6-31G* and 6-311++G** basis sets and DFT calculation with a 6-311++G** basis set. The ab initio calculations predict one

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https://doi.org/10.1016/s0022-2860(99)00088-5

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A reinvestigation of the molecular structure of dimethyl- N -nitramine by gas electron diffraction, ab initio calculations of the molecular geometry and the force field and vibrational spectra

Autor: Svein Samdal, Snefrid Gundersen, L. V. Khristenko, V.A. Sipachev, Lev V. Vilkov, Igor F. Shishkov, Mauricio Alcolea Palafox

Publikováno v: Journal of Molecular Structure. :153-161

The molecular structure of dimethyl- N -nitramine was reinvestigated with gas-phase electron diffraction (ED) and ab initio calculations. Ab initio calculations using different basis sets and HF, MP2 and DFT all predict a molecule with C s symmetry a

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https://doi.org/10.1016/s0022-2860(98)00847-3

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