ChemInform Abstract: MOLECULAR STRUCTURE OF 1,1-DICHLOROETHYLENE AS STUDIED BY GAS ELECTRON DIFFRACTION AND MICROWAVE DATA. ESTIMATION OF EQUILIBRIUM STRUCTURE BY AN EXTENDED ANHARMONIC MODEL ANALYSIS

1983 ◽  
Vol 14 (7) ◽  
Author(s):  
M. NAKATA ◽  
K. KUCHITSU
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Equilibrium Structure ◽  
Model Analysis ◽  
Gas Electron Diffraction ◽  
Data Estimation ◽  
Microwave Data

Molecular structure of carbonyl fluoride as studied by gas electron diffraction and microwave data

1980 ◽  
Vol 68 ◽  
pp. 271-280 ◽  
Author(s):  
Munetaka Nakata ◽  
Kunio Kohata ◽  
Tsutomu Fukuyama ◽  
Kozo Kuchitsu ◽  
C.J. Wilkins
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Gas Electron Diffraction ◽  
Microwave Data ◽  
Carbonyl Fluoride

Molecular structure of 2-methylthiophene studied by gas electron diffraction combined with microwave spectroscopic data

1995 ◽  
Vol 372 (2-3) ◽  
pp. 173-180 ◽  
Author(s):  
Masayuki Tanabe ◽  
Nobuhiko Kuze ◽  
Hideo Fujiwara ◽  
Hiroshi Takeuchi ◽  
Shigehiro Konaka
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Spectroscopic Data ◽  
Gas Electron Diffraction

Molecular Structure and Conformations of 2,2-Di-tert-butyl-1,3-diaza-2-silacyclopentane:  Gas Electron Diffraction and Quantum Chemical Calculations

2004 ◽  
Vol 43 (11) ◽  
pp. 3537-3542 ◽  
Author(s):  
Heinz Oberhammer ◽  
Georgiy V. Girichev ◽  
Nina I. Giricheva ◽  
Alexander V. Krasnov ◽  
Uwe Klingebiel
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Gas Electron Diffraction ◽  
Tert Butyl

Molecular structure study of 1,2,3-trimethyldiaziridine by means of gas electron diffraction method

2018 ◽  
Vol 30 (2) ◽  
pp. 457-464 ◽  
Author(s):  
Ilya I. Marochkin ◽  
Vladimir V. Kuznetsov ◽  
Anatolii N. Rykov ◽  
Nina N. Makhova ◽  
Igor F. Shishkov
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Diffraction Method ◽  
Structure Study ◽  
Gas Electron Diffraction

scholarly journals Molecular Structure of Pyrazinamide: a Critical Assessment of Modern Gas Electron Diffraction Data from Three Laboratories

2020 ◽  
Author(s):  
Arseniy A. Otlyotov ◽  
Georgiy V. Girichev ◽  
Anatolii N. Rykov ◽  
Timo Glodde ◽  
Yury Vishnevskiy
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Structure Refinement ◽  
Diffraction Method ◽  
Detailed Examination ◽  
Gas Electron Diffraction ◽  
Electron Diffraction Data ◽  
Data Sets ◽  
Background Elimination ◽  
Diffraction Patterns

<div><div>Accuracy and precision of molecular parameters determined by modern gas electron diffraction method</div><div>have been investigated. Diffraction patterns of gaseous pyrazinamide have been measured independently in three laboratories, in Bielefeld (Germany), Ivanovo (Russia) and Moscow (Russia). All data sets have been analysed in equal manner using highly controlled background elimination procedure and flexible restraints in molecular structure refinement. In detailed examination and comparison of the obtained results we have determined the average experimental precision of 0.004 Å for bond lengths and 0.2 degrees for angles. The corresponding average deviations of the refined parameters from the ae-CCSD(T)/ccpwCVTZ theoretical values were 0.003 Å and 0.2 degrees. The average precision for refined amplitudes of interatomic vibrations was determined to be 0.005 Å. It is recommended to take into account these values in calculations of total errors for refined parameters of other molecules with comparable complexity.</div></div><div><br></div>

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