TIPPING THE BALANCE BETWEEN ELECTROSTATICS AND STERIC EFFECTS: THE MICROWAVE SPECTRA AND MOLECULAR STRUCTURES OF 2-CHLORO-1,1-DIFLUOROETHYLENE–ACETYLENE AND CIS-1,2-DIFLUOROETHYLENE–ACETYLENE

2018 ◽  
Author(s):  
Helen Leung ◽  
Mark Marshall
Keyword(s):  
Molecular Structures ◽  
Steric Effects ◽  
Microwave Spectra

Microwave spectra and molecular structures of 3H-3-azacyclotriboroxane and 3-oxacyclotriborazane

1989 ◽  
Vol 28 (4) ◽  
pp. 666-669 ◽  
Author(s):  
Yoshiyuki Kawashima ◽  
Harutoshi Takeo ◽  
Chi Matsumura
Keyword(s):  
Molecular Structures ◽  
Microwave Spectra

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.

Cis and Gauche Propanal: Microwave Spectra and Molecular Structures

1988 ◽  
Vol 43 (3) ◽  
pp. 271-276
Author(s):  
Jeremy Randell ◽  
A. Peter Cox ◽  
Kurt W. ii Hillig ◽  
Misako Imachi ◽  
Marabeth S. LaBarge ◽  
...  
Keyword(s):  
Structural Parameters ◽  
Molecular Structures ◽  
Bond Lengths ◽  
Microwave Spectra ◽  
Isotopic Species

The microwave spectra of twelve isotopic species of cis propanal (CH3CH2CHO) and six isotopic forms of the less stable gauche rotamer have been studied to determine accurate structural parameters for both conformers. The following bond lengths (Å) and angles (°) were derived:

Steric effects on the electronic and molecular structures of nickel(II) and cobalt(II) 2,6-dipyrazol-1-ylpyridine complexes

Polyhedron ◽  
2001 ◽  
Vol 20 (22-23) ◽  
pp. 2829-2840 ◽  
Author(s):  
Joanne M. Holland ◽  
Colin A. Kilner ◽  
Mark Thornton-Pett ◽  
Malcolm A. Halcrow
Keyword(s):  
Molecular Structures ◽  
Steric Effects

Microwave spectra and molecular structures of 1,2-dichloroethane, 1,1-dichloroethane and 1,1,1-trichloroethane

1997 ◽  
Vol 413-414 ◽  
pp. 487-494 ◽  
Author(s):  
Masaaki Sugie ◽  
Michio Kato ◽  
Chi Matsumura ◽  
Harutoshi Takeo
Keyword(s):  
Molecular Structures ◽  
Microwave Spectra

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.

Regularized regression analysis of digitized molecular structures in organic reactions for quantification of steric effects

2017 ◽  
Vol 38 (21) ◽  
pp. 1825-1833 ◽  
Author(s):  
Shigeru Yamaguchi ◽  
Takahiro Nishimura ◽  
Yuta Hibe ◽  
Masaki Nagai ◽  
Hirofumi Sato ◽  
...  
Keyword(s):  
Regression Analysis ◽  
Molecular Structures ◽  
Organic Reactions ◽  
Steric Effects ◽  
Regularized Regression

Microwave Spectra and Molecular Structures of HSiCl3, CH3SiCl3, and (CH3)3SiCl

1953 ◽  
Vol 21 (10) ◽  
pp. 1710-1713 ◽  
Author(s):  
Richard C. Mockler ◽  
Jep H. Bailey ◽  
Walter Gordy
Keyword(s):  
Molecular Structures ◽  
Microwave Spectra

The microwave spectra and molecular structures of (E)-1-chloro-1,2-difluoroethylene and its complex with the argon atom

2021 ◽  
Vol 381 ◽  
pp. 111520
Author(s):  
Helen O. Leung ◽  
Mark D. Marshall ◽  
Aaron T. Bozzi ◽  
Jonah R. Horowitz ◽  
Andres C. Nino ◽  
...  
Keyword(s):  
Argon Atom ◽  
Molecular Structures ◽  
Microwave Spectra

scholarly journals Interpretation of Substituent Angular Parameters of Monosubstituted Benzenes by Means of ab initio STO-3G Fully Optimized Molecular Structures and Charges Densities. Part VI of the Series: “Crystallographic Studies and Physicochemical Properties of π-Electron Systems”

1986 ◽  
Vol 41 (7) ◽  
pp. 895-903 ◽  
Author(s):  
Tadeusz Marek Krygowski ◽  
Günter Häfelinger ◽  
Josef Schüle
Keyword(s):  
Ab Initio ◽  
Linear Regression Analysis ◽  
Multiple Linear Regression Analysis ◽  
Molecular Structures ◽  
Steric Effects ◽  
Electron Charge ◽  
Charge Densities ◽  
Dual Regression ◽  
Monosubstituted Benzenes ◽  
Electron Effects

AbstractThe angular variations of molecular structures calculated for 17 monosubstituted derivatives of benzene by use of ab initio analytical gradient optimization at the STO -3G level have been correlated by multiple linear regression analysis with Mulliken σ- and π-electron charge densities at corresponding ring carbon atoms. Variations of angles γ at meta positions are solely due to π-electron effects (R = 0.961). Changes in angles β at ortho positions are independent of σ- or π-electron effects but may be related to steric effects (R = 0.719) alone or additionally to charge densities on ortho protons (for dual regression R = 0.846). Angles a at ipso atom s depend significantly on both, σ- and π-electron charge densities in the ratio of 70% to 21% with R = 0.974 for dual regression. Variations of angles δ para-positions depend on all three effects considered (with correlation coefficient for a triple regression R = 0.951) in the ratio 37.6% :2 8 .3% : 34.1% for steric effects, σ- and π-electron charge densities, respectively.

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