Crystal structure and molecular orbital calculations of trans-1-(2-chloro-4-dimethylaminophenyl)-2-nitroethylene

1974 ◽  
pp. 774 ◽  
Author(s):  
T. Stanley Cameron ◽  
David J. Cowley ◽  
John Ernest Thompson
Keyword(s):  
Crystal Structure ◽  
Molecular Orbital ◽  
Molecular Orbital Calculations

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.

Molecular orbital calculations on 6-amino-1,3 dimethyl-5-nitrosouracil. Crystal structure of its copper(II) complex

Polyhedron ◽  
1992 ◽  
Vol 11 (17) ◽  
pp. 2217-2222 ◽  
Author(s):  
Juan M. Salas ◽  
M.Angustias Romero ◽  
M.Purificacíon Sánchez ◽  
Miguel N. Moreno ◽  
Miguel Quirós ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Molecular Orbital ◽  
Molecular Orbital Calculations
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