C–H Insertion by Alkylidene Carbenes To Form 1,2,3-Triazines and Anionic [3 + 2] Dipolar Cycloadditions To Form Tetrazoles: Crucial Roles of Stereoelectronic and Steric Effects

2020 ◽  
Vol 22 (2) ◽  
pp. 718-723 ◽  
Author(s):  
Fa-Jie Chen ◽  
Yongjia Lin ◽  
Man Xu ◽  
Yuanzhi Xia ◽  
Donald J. Wink ◽  
...  
Keyword(s):  
Steric Effects ◽  
Dipolar Cycloadditions ◽  
Alkylidene Carbenes

Electronic or steric effects: Detailed DFT investigations of titanium amino based Kaminsky type olefin catalysts

2018 ◽  
Author(s):  
Jörg Saßmannshausen
Keyword(s):  
Density Functional Theory ◽  
Strong Correlation ◽  
Density Functional ◽  
Steric Effects ◽  
Aryl Group ◽  
Functional Theory

We report detailed Density Functional Theory (DFT) investigations of a series of structurally similar titanium (IV) chelating σ-aryl catalysts. Particular attention was paid to the electronic charges of the Ti, C ipso of the substituted aryl group and the benzylic CH<sub>2</sub> and C<i><sub>ipso</sub></i> atoms. The Bader and NBO derived charges were compared with the recently reported polymerisation results by Chan. We found a strong correlation between the relative energies of one of the computed isomers and the activity of the catalyst. Neither NBO nor Bader charges could be convincingly correlated to the observed activity.

Configuration on the C=N double bond of monosubstituted amidines and amidoximes

1989 ◽  
Vol 54 (12) ◽  
pp. 3245-3252 ◽  
Author(s):  
Bernard Tinant ◽  
Janine Dupont-Fenfau ◽  
Jean-Paul Declercq ◽  
Jaroslav Podlaha ◽  
Otto Exner
Keyword(s):  
Double Bond ◽  
Nitrogen Atom ◽  
Steric Effects ◽  
Model Compounds ◽  
X Ray ◽  
Analogous Model

Configuration on the C=N double bond of amidines and amidoximes is controlled by steric effects on the second nitrogen atom but there is a difference in the case of N’-monosubstituted derivatives: amidines prefer E configuration (conformation around the C-N bond sp) and amidoximes Z configuration (conformation ap). This was confirmed by the X-ray structures of two analogous model compounds N,N’-dimethyl-4-nitrobenzamidine (monoclinic, P21c, a = 10.855(3), b = 11.043(3), c = 8.593(3) Å, β = 105.69(2)°, V = 991.8(5) Å3, Z = 4, Dx = 1.29 g cm-3, CuKα, λ = 1.5418 Å, μ = 7.91 cm-1, F(000) = 408, T = 291 K, R = 0.065 for 1 265 observed reflections) and N’-methyl-4-nitrobenzamidoxime (monoclinic, P21/a, a = 6.699(2), b = 24.178(9), c = 6.075(2) Å, β = 106.20(3)°, V = 944.9(6) Å3, Z = 4, Dx = 1.37 g cm-3, CuKα, λ = 1.5418 Å, μ =9.22 cm-1, F(000) = 408, T = 291 K, R = 0.079 for 1 278 observed reflections).

scholarly journals Differential steric effects in the inelastic scattering of NO(X) + Ar: spin–orbit changing transitions

2019 ◽  
Vol 21 (26) ◽  
pp. 14173-14185 ◽  
Author(s):  
M. Brouard ◽  
S. D. S. Gordon ◽  
B. Nichols ◽  
V. Walpole ◽  
F. J. Aoiz ◽  
...  
Keyword(s):  
Inelastic Scattering ◽  
Steric Effect ◽  
Steric Effects ◽  
Spin Orbit ◽  
First Time

The differential steric effect for spin–orbit changing collisions of NO with Ar is determined for the first time.

Steric Effects on Intramolecular Charge Transfer Fluorescence of Benzo[b]thiophene-1,1-dioxide Bridged Macrocages

2021 ◽  
Author(s):  
Keita Nobuhara ◽  
Yusuke Inagaki ◽  
Wataru Setaka
Keyword(s):  
Charge Transfer ◽  
Intramolecular Charge Transfer ◽  
Fluorescence Properties ◽  
Steric Effects ◽  
Sensor Molecules

Intramolecular charge transfer (ICT) fluorescence has been widely investigated and exploited in sensor molecules. However, steric effects on the ICT fluorescence properties have rarely been reported so far, although research...

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