Die Molekülstruktur des Trifluorsilylphosphans (F3SiPH2) / Molecular Structure of Trifluorosilylphosphane (F3SiPH2)

1973 ◽  
Vol 28 (11) ◽  
pp. 1862-1865 ◽  
Author(s):  
R. Demuth ◽  
H. Oberhammer
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Structural Parameters ◽  
Bond Distance ◽  
The Other ◽  
Mean Square

The molecular structure of trifluorosilylphosphane in the gas phase has been determined by electron diffraction. A short P -Si bond distance of 2.207 (3) Å as compared to other investigated silysphosphanes was found for this molecule. The other structural parameters and mean square amplitudes are given in the article.

An Electron-Diffraction Investigation of the Molecular Structure of Toluene

1977 ◽  
Vol 32 (9) ◽  
pp. 1063-1064 ◽  
Author(s):  
Takao Iijima
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Structural Parameters ◽  
Electron Diffraction Investigation ◽  
Gas Phase Electron Diffraction

AbstractThe structural parameters of toluene have been deter­ mined by gas-phase electron diffraction. The bond distances in rg are as follows: C-C(ring) 1.399± 0.002 Å, C-C (me­thyl) 1.524± 0.007 Å, C -H(ring) 1.11 ± 0.01 Å. and C-H-(methyl) 1.10 ±0.02 Å.

scholarly journals MOLECULAR STRUCTURE OF TRYPTOPHAN: GAS PHASE ELECTRON DIFFRACTION AND QUANTUM-CHEMICAL STUDIES

2020 ◽  
Vol 63 (3) ◽  
pp. 37-45
Author(s):  
Valeriya V. Dunaeva ◽  
Georgiy V. Girichev ◽  
Nina I. Giricheva
Keyword(s):  
Molecular Structure ◽  
Amino Acids ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Structural Parameters ◽  
Electron Diffraction Data ◽  
Geometrical Parameters ◽  
Intramolecular Hydrogen ◽  
Gas Phase Electron Diffraction

The molecular structure and conformational properties of tryptophan have been investigated by gas-phase electron diffraction and theoretical methods. Quantum chemical calculations realized by program Gaussian 03 (B3LYP/cc-pVTZ) have been predicted the existence of six conformers at the temperature of experiment (T = 495 K). The ability of gas-phase electron diffraction method to distinguish the structure of conformers was estimated theoretically. Conformers have different orientations of carboxylic and amine group, backbone and indole fragment to each other. These conformers can be divided on two groups: distinguishable parameters (with different torsion angle C(OOH)-C(HNH2)-C(H2)-C(ind)) and weekly distinguishable ones (with different torsion angles H-N-C-C and H-O-C-C) by gas-phase electron diffraction. The molecular parameters of the conformers were determined. The conformers have intramolecular hydrogen bonding of the H2N···HO. The analysis of the gas-phase electron diffraction data have been carried out assuming the saturated vapor of tryptophan at T = 495 K consists of mixture at least of two conformers with lowest energy. It was shown that optimal ratio between conformers I : II was 50 : 50, respectively. The geometrical parameters of amino acids molecules (glycine, alanine, tryptophan) obtained by gas-phase electron diffraction were compared. The influence of the intramolecular hydrogen bond was established onto the structural parameters of the backbone of the above amino acids molecules.

The Molecular Structure of Trimethylindium by Vapor Phase Electron Diffraction

1974 ◽  
Vol 52 (23) ◽  
pp. 3936-3940 ◽  
Author(s):  
Gerald Barbe ◽  
J. Lawrence Hencher ◽  
Quang Shen ◽  
Dennis G. Tuck
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Root Mean Square ◽  
Vapor Phase ◽  
Axial Symmetry ◽  
Structural Parameters ◽  
Phase Factor ◽  
Methyl Groups ◽  
Mean Square ◽  
Shrinkage Effect

The molecular structure of trimethylindium has been redetermined by vapor phase electron diffraction. The independent structural parameters assuming three-fold axial symmetry based on the rg distances and their estimated uncertainties (2σ) are r(InC) = 209.3 ± 0.6 pm, r(CH) = 114 ± 3 pm, and < HCIn = 112.7 ± 0.8°. A slight nonplanarity (3.0 ± 2.5°) was attributed to a shrinkage effect in [Formula: see text] of 0.4 pm. The analysis was insensitive to the rotational position of the methyl groups relative to the InC3 frame. The root mean square amplitudes were not accurate due to a problem with the indium phase factor.

The Molecular Structure of Tetramethylgermane Determined by Gas Phase Electron Diffraction

1975 ◽  
Vol 53 (23) ◽  
pp. 3542-3544 ◽  
Author(s):  
J. Lawrence Hencher ◽  
Frank J. Mustoe
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Interatomic Distance ◽  
Structural Parameters ◽  
Random Errors ◽  
Tetrahedral Symmetry ◽  
Interatomic Distances ◽  
Systematic And Random Errors ◽  
Gas Phase Electron Diffraction

The molecular structure of tetramethylgermane has been determined by vapor phase electron diffraction. The structural parameters, based on rg interatomic distances are r(GeC) = 1.945 ± 0.003 Å, r(CH) = 1.12 ± 0.02 Å, and [Formula: see text] Tetrahedral symmetry of the GeC4 skeleton was preserved in the analysis by including a shrinkage correction for the C … C interatomic distance. The quoted uncertainties were estimated to include both systematic and random errors.

The Molecular Structure of (Dichloromethyl)-trichlorosilane

1980 ◽  
Vol 35 (12) ◽  
pp. 1402-1407 ◽  
Author(s):  
V. Typke ◽  
M. Dakkouri ◽  
M. Schiele
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Error Propagation ◽  
Structural Parameters ◽  
Structural Data ◽  
Systematic Errors ◽  
In Parenthesis ◽  
Gas Phase Electron Diffraction ◽  
Angle Of Rotation

Abstract The molecular structure of (dichloromethyl)-trichlorosilane has been determined by gas phase electron diffraction. It has been found that the effective structure of the molecule has C1-symmetry with an angle of rotation τ and a tilt angle ψ of the SiCl3-group. Several vibrational amplitudes were fixed at values calculated from transferred Urey-Bradly force constants.Systematic errors resulting from the uncertainties of the fixed parameters have been calculated applying the rules of error propagation. The most important structural parameters (rg in Å, angles in degrees) are: r(Si-C) = 1.905(10), r(Si-Cl) = 2.019(1), r(C-Cl) = 1.774(4), r(C-H) = 1.16(4), ∢ (C-Si-Cl) = 109.8(3), ∢(Si-C-Cl) = 111.4(8), ψ= 4.1(1.0), τ= 6.7(1.4) (the errors in parenthesis include the systematic contributions).Comparison is made with structural data of other representatives of the series CH3-mClmSiCl3 (m = 0, 1, 2, 3).

scholarly journals Trimethylsilylcyanid

1974 ◽  
Vol 29 (3) ◽  
pp. 513-517 ◽  
Author(s):  
Marwan Dakkouri ◽  
Heinz Oberhammer
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Mole Fraction ◽  
Structural Parameters ◽  
Nozzle Temperature

The gas-phase molecular structure of (CH3)3SiCN was determined by means of electron diffraction. The structural parameters are found to be: ra (Si-C≡) = 1.844±0.022 Å, ra (C ≡ N) = 1.170±0.007 Å, ra (Si - Cm) = 1.871 ± 0 .008 Å, ra (C-H ) = 1.111 ±0,009 Å, (∡ Cm- Si -C = ) = 107.0° ± 1.5 ° and (∡ Si - C - H ) = 110.4° ± 1.5°. The mole fraction of Isocyanide at 45 °C nozzle temperature was estimated to be smaller than 2%

Die Molekülstruktur des Vanadium-(N-chlorimid)-trichlorids, Cl3V=NCl, und des Vanadiumoxidtrichlorids, Cl3V = O, in der Gasphase / The Gas Phase Molecular Structure of Vanadium(N-Chlorimide)Trichloride, Cl3V=NCl, and Vanadium Oxide Trichloride, Cl3V=O

1975 ◽  
Vol 30 (3) ◽  
pp. 296-303 ◽  
Author(s):  
H. Oberhammer ◽  
J. Strähle
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Electron Diffraction ◽  
Force Field ◽  
Vanadium Oxide ◽  
Gas Phase ◽  
Infrared Spectra ◽  
Bond Distance ◽  
Molecular Structures ◽  
Gas Phase Electron Diffraction

The molecular structures of Cl3V = NCl and Cl3V = O were determined by gas-phase electron diffraction. For both molecules the rα0-structure was converted to restructure. In the case of Cl3V=O the necessary corrections were taken from the literature while for Cl3V=NCl an approximate force field was evaluated from the infrared spectra of the solid compound for calculating these corrections. The following rα0 parameters were derived for Cl3V = NCl: V = N = 1,651 (6), N-Cl = 1,597 (8), V - Cl = 2,138 (2), ⦓ ClVCl = 113,4° (0,3) and ⦓ VNCl = 169,7° (4,2). The most interesting result of this investigation is the structure of the V = N -Cl group which is almost linear and has a very short N -CI bond distance. Concerning the VNCl group the gas-phase results agree very well with the crystal structure. For vanadyl chloride the following rα0-values were obtained: V = 0 = 1,571 (4), V - Cl = 2,137 (1) and ⦓ ClVCl = 111,0° (0,1°). The error limits given in thousandth parts of an Angstrom or degrees are the threefold standard deviations of the least squares analysis.

Die Molekülstruktur des N-Chlorsdiwefeloxiddifluoridimids ClNSOF2 / The Molecular Structure of ClNSOF2

1974 ◽  
Vol 29 (6) ◽  
pp. 901-904 ◽  
Author(s):  
O. Oberhammer ◽  
O. Glemser ◽  
H. Klüver
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Geometric Parameters ◽  
Mean Square ◽  
The Mean

The molecular structure of ClNSOF2 was determined by electron diffraction of gases. The following geometric parameters were obtained:Cl-N=1.715(5), S=N=1.484(7), S=O=1.394(3), S-F=1.548(3) Å, ∢ ClNS=114.7 (8), ∢ FSF=92.6(.8), ∢ NSF=111.8(.9) ∢ NSO=117.4 (3.1) and ∢ OSF=108.6 (.8)°. The results for the mean square amplitudes of vibration are given in the paper and an attempt is made to explain differences in corresponding parameters of some related molecules.

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