Crystal and molecular structures of sulfonato complexes of dioxouranium(VI) ion: Role of steric effects on coordination structure

1993 ◽  
Vol 203 (1) ◽  
pp. 81-86 ◽  
Author(s):  
Nathaniel W. Alcock ◽  
Terence J. Kemp ◽  
Janusz Leciejewicz
Keyword(s):  
Molecular Structures ◽  
Steric Effects ◽  
Coordination Structure ◽  
Crystal And Molecular Structures

Unexpected formation and conversion: role of substituents of 1,3-ynones in the reactivity and product distribution during their reactions with Ru3(CO)12

2019 ◽  
Vol 43 (3) ◽  
pp. 1478-1486
Author(s):  
Lei Xu ◽  
Liping Jiang ◽  
Shasha Li ◽  
Guofang Zhang ◽  
Weiqiang Zhang ◽  
...  
Keyword(s):  
Product Distribution ◽  
Molecular Structures ◽  
Steric Effects ◽  
Unexpected Formation ◽  
Electronic And Steric Effects

Electronic and steric effects of the substituents in 1,3-ynones play key roles in the product distribution and molecular structures.

THE CRYSTAL AND MOLECULAR STRUCTURES OF m-DINITROBENZENE AND p-DINITROBENZENE

1961 ◽  
Vol 39 (8) ◽  
pp. 1638-1644 ◽  
Author(s):  
J. Trotter
Keyword(s):  
Three Dimensional ◽  
Molecular Structures ◽  
Steric Effects ◽  
Crystal And Molecular Structures

The structures of m-dinitrobenzene and p-dinitrobenzene have been refined by three-dimensional (Fo—Fc) syntheses. The results indicate that both nitro groups in each molecule are twisted 11° out of the aromatic plane, about the C—N bonds, in contrast to nitrobenzene, where the whole molecule is completely planar. These molecular configurations are shown to be in accord with those which might be expected from intramolecular steric effects. The dimensions of the three molecules have also been compared.

Critical Role of Diffraction Simulation in Establishing the Crystal and Molecular Structures of Poly(biaryl ether ketone)s

2002 ◽  
Vol 35 (25) ◽  
pp. 9420-9425 ◽  
Author(s):  
Peter L. Aldred ◽  
Howard M. Colquhoun ◽  
David J. Williams ◽  
David J. Blundell
Keyword(s):  
Critical Role ◽  
Molecular Structures ◽  
Crystal And Molecular Structures ◽  
Ether Ketone ◽  
Biaryl Ether

The Structure of Two 1-(Nitrophenyl)-Δ2-pyrazolines: a Crystallographic and Theoretical Study

2004 ◽  
Vol 57 (11) ◽  
pp. 1103 ◽  
Author(s):  
Glenn P. A. Yap ◽  
Ibon Alkorta ◽  
Nadine Jagerovic ◽  
José Elguero
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Gas Phase ◽  
Density Functional ◽  
Theoretical Study ◽  
Chemical Shifts ◽  
Molecular Structures ◽  
Steric Effects ◽  
Functional Theory ◽  
Crystal And Molecular Structures

The crystal and molecular structures of two nitrophenylpyrazolines have been determined. The geometries have been used as starting geometries for density functional theory (DFT) calculations. The differences in conformation between both molecules and between the solid state and gas phase are explained in terms of steric effects. An attractive intramolecular N···N interaction between the nitro group and the pyrazoline N2 nitrogens has been found. Absolute shieldings have been calculated (GIAO) and compared with experimental 1H and 13C chemical shifts.

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