Procedure and Computer Programs for the Structure Determination of Gaseous Molecules from Electron Diffraction Data.

Andersen, B. N.; Seip, H. M.; Strand, T. G.; Stølevik, Reidar; Borch, Gunner; Craig, J. Cymerman

doi:10.3891/acta.chem.scand.23-3224

Cited by 493 publications

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“…35 and 36, using a modified version of the program by Seip and co-workers [37]. The inelastic and elastic scattering functions and phase shifts were taken from Refs.…”

Section: Discussionmentioning

confidence: 99%

Molecular structure of aniline in the gaseous phase: A concerted study by electron diffraction and ab initio molecular orbital calculations

et al. 1996

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The molecular structure of free aniline has been investigated by gas-phase electron diffraction and ab initio MO calculations at the HF and MP2 levels of theory, using the 6-31G*(6D) basis set.Least-squares refinement of a model with Cs symmetry, with constraints from MP2 calculations, has led to an accurate determination of the C--C--C angle at the ipso position of the benzene ring, ce = 119.0 + 0.2* (where the uncertainty represents total error). This parameter provides information on the extent of the interaction between the nitrogen lone pair and the 7r system of the benzene ring, and could not be determined accurately by microwave spectroscopy. The angles at the ortho, meta, and para positions of the ring are 120.3 + 0.1 ~ 120.7 + 0.1 ~ and 119.0 + 0.3 ~ respectively. Important bond distances are (rg(C--C)) --1.398 5:0.003 A. and rg(C--N) = 1.407 + 0.003 .~. The effective dihedral angle between the H--N--H plane and the ring plane, averaged over the large-amplitude inversion motion of the amino group, is (Irl) = 44:1: 4 ~ The equilibrium dihedral angle is calculated to be 41.8 ~ at the HF level and 43.6 ~ at the MP2 level, in agreement with far-infrared spectroscopic information. The MO calculations predict that the difference r(Cortho--Cmeta ) --r(Cipso--Cortho) is 0.008-0.009 .~. They also indicate that the nitrogen atom is displaced from the ring plane, on the side opposite to the amino hydrogens. The displacement is 0.049 .A, at the HF level and 0.072 ~, at the MP2 level. The two calculations, however, yield very different patterns for the minute deviations from planarity of the ring carbons.

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“…35 and 36, using a modified version of the program by Seip and co-workers [37]. The inelastic and elastic scattering functions and phase shifts were taken from Refs.…”

Section: Discussionmentioning

confidence: 99%

Molecular structure of aniline in the gaseous phase: A concerted study by electron diffraction and ab initio molecular orbital calculations

et al. 1996

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“…A least-squares analysis of the experimental sM(s) function was performed with a modified version of the KCED program. [18] A complex vapor composition was taken into account by applying the expression in Equation (1), where α is the coefficient that gives the contribution of an individual sM(s) functions to the total one. (1) Since this molecular intensity function is derived from the total intensity in the way shown in Equation (1), the real concentrations of the molecular species differ from the α coefficients because of different atomic scattering functions for the species with different atomic composition.…”

Section: Vapor Over Tebr 4 (S)mentioning

confidence: 99%

A Combined Gas‐Phase Electron Diffraction/Mass Spectrometric Study of the Sublimation Processes of TeBr₄ and TeI₄: The Molecular Structure of Tellurium Dibromide and Tellurium Diiodide

et al. 2008

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The sublimation processes of TeBr 4 at 471(5) K and TeI 4 at 373(5) K were studied with a combined gas-phase electron diffraction and mass spectrometric technique (GED/MS). The mass spectra and the analysis of the GED intensities showed that a contribution of 40(3) mol-% TeBr 2 , 59(3) mol-% Br 2 , and 1 mol-% TeBr 4 was formed in the vapor over TeBr 4 (s). Solid tellurium tetraiodide decomposes to form I 2 (g) and Te(s). A very small contribution of 3.3 Ϯ 2.1 mol-% of gaseous TeI 2 was also determined by both GED and MS. The "metallic" Te accumulated in the solid phase vaporizes at above ca. 670 K as the predominately Te 2 molcular species. Refinement of the GED intensities resulted in r g (Te-Br) = 2.480(5) Å

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“…The bond distance, valence angle and R.M. S. vibrational amplitudes of SeCl2 as well as the mole fractions of SeCk and CI2 in the gas jet were refined by least-squares calculations on the intensity data with a program originally written by H. M. Seip [12]. The best parameter values are listed in Table I.…”

mentioning

confidence: 99%

The Molecular Structure of Selenium Dichloride, SeCl₂, Determined by Gas Electron Diffraction

Fernholt

Haaland

Seip

et al. 1983

Zeitschrift Für Naturforschung B

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Procedure and Computer Programs for the Structure Determination of Gaseous Molecules from Electron Diffraction Data.

Cited by 493 publications

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Molecular structure of aniline in the gaseous phase: A concerted study by electron diffraction and ab initio molecular orbital calculations

Molecular structure of aniline in the gaseous phase: A concerted study by electron diffraction and ab initio molecular orbital calculations

A Combined Gas‐Phase Electron Diffraction/Mass Spectrometric Study of the Sublimation Processes of TeBr₄ and TeI₄: The Molecular Structure of Tellurium Dibromide and Tellurium Diiodide

The Molecular Structure of Selenium Dichloride, SeCl₂, Determined by Gas Electron Diffraction

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Procedure and Computer Programs for the Structure Determination of Gaseous Molecules from Electron Diffraction Data.

Cited by 493 publications

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Molecular structure of aniline in the gaseous phase: A concerted study by electron diffraction and ab initio molecular orbital calculations

Molecular structure of aniline in the gaseous phase: A concerted study by electron diffraction and ab initio molecular orbital calculations

A Combined Gas‐Phase Electron Diffraction/Mass Spectrometric Study of the Sublimation Processes of TeBr4 and TeI4: The Molecular Structure of Tellurium Dibromide and Tellurium Diiodide

The Molecular Structure of Selenium Dichloride, SeCl2, Determined by Gas Electron Diffraction

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A Combined Gas‐Phase Electron Diffraction/Mass Spectrometric Study of the Sublimation Processes of TeBr₄ and TeI₄: The Molecular Structure of Tellurium Dibromide and Tellurium Diiodide

The Molecular Structure of Selenium Dichloride, SeCl₂, Determined by Gas Electron Diffraction