Determination of intramolecular bond lengths in gas phase molecules from K shell shape resonances

1984 ◽  
Vol 81 (11) ◽  
pp. 4906-4914 ◽  
Author(s):  
F. Sette ◽  
J. Stöhr ◽  
A. P. Hitchcock
Keyword(s):  
Gas Phase ◽  
Shell Shape ◽  
Bond Lengths ◽  
Gas Phase Molecules ◽  
Shape Resonances

Determination of bond lengths in some compounds of rhenium from the x-ray LIII absorption discontinuity

Pramana ◽  
1973 ◽  
Vol 1 (2) ◽  
pp. 104-108 ◽  
Author(s):  
A V Pendharkar ◽  
Chintamani Mande
Keyword(s):  
X Ray ◽  
Bond Lengths

New method for determination of heats of thermal gas-phase reactions yielding intermediates

1996 ◽  
Vol 45 (1) ◽  
pp. 56-59
Author(s):  
N. N. Buravtsev ◽  
Yu. A. Kolbanovskii ◽  
A. A. Ovsyannikov
Keyword(s):  
Gas Phase ◽  
New Method ◽  
Gas Phase Reactions

Molecular orbital structures of sulfones

1982 ◽  
Vol 60 (6) ◽  
pp. 730-734 ◽  
Author(s):  
Russell J. Boyd ◽  
Jeffrey P. Szabo
Keyword(s):  
Crystal Structure ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Geometry Optimization ◽  
Membered Ring ◽  
Molecular Orbital Calculations ◽  
Bond Lengths ◽  
Comparison With Experiment ◽  
The Difference

Abinitio molecular orbital calculations are reported for several cyclic and acyclic sulfones. The geometries of XSO2Y, where X, Y = H, F, or CH3 are optimized at the STO-3G* level. Similar calculations are reported for the smallest cyclic sulfone, thiirane-1,1 -dioxide, as well as the corresponding sulfoxide, thiirane-1-oxide, and the parent sulfide, thiirane. Where comparison with experiment is possible, the agreement is satisfactory. In order to consider the possibility of substantial differences between axial and equatorial S—O bonds in the gas phase, as observed in the crystal structure of 5H,8H-dibenzo[d,f][1,2]-dithiocin-1,1-dioxide, STO-3G* calculations are reported for a six-membered ring, thiane-1,1-dioxide, and a model eight-membered ring. Limited geometry optimization of the axial and equatorial S—O bonds in the chair conformations of the six- and eight-membered rings leads to bond lengths of 1.46 Å with the difference being less than 0.01 Å.

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