A theoretical study of the structure and charge distribution of some alkynylcarbenium ions

1980 ◽  
Vol 102 (3) ◽  
pp. 947-950 ◽  
Author(s):  
M. Dorado ◽  
O. Mo ◽  
M. Yanez
Keyword(s):  
Charge Distribution ◽  
Theoretical Study

scholarly journals Investigation about electrostatic three-wall carbon nanotubes (MWCNT), including doping with BN: a model for the nano capacitor

2020 ◽  
Vol 11 (29) ◽  
pp. 79-97
Author(s):  
Nabieh Farhami ◽  
Majid Monajjemi
Keyword(s):  
Charge Distribution ◽  
Density Functional ◽  
Theoretical Study ◽  
Energy Gap ◽  
Outer Cylinder ◽  
Functional Theory ◽  
Structure And Stability ◽  
Nano Structures ◽  
Carbon Nano Tubes ◽  
Cylindrical Capacitor

Three-walled boron & nitride nanotubes are used for a theoretical study of a cylindrical molecular capacitor, including an inner cylinder with a positive charge distribution and an outer cylinder with a negative charge distribution. Due to the semiconductor characteristic and dielectric functionality of SWBNTs, DWBNTs and TW (B&C) NTs can be used as a capacitor. Although the SWBNTs @ SWCNTs behave like Nano cylindrical capacitors, we have shown in this study that a dopant of BN in the inner cylinder reduces the energy gap and yields a better capacitance. The dopant of BN in the outer cylinder results in an inverse charge distribution (outer is positive and inner is negative). Therefore under these circumstances, the term capacitor would be meaningless, thought, the gap and the interaction energy decreases compared to the non-dopant form of those capacitors. Density functional theory (DFT) calculations have performed for the structure and stability of three wall carbon Nano tubes (TW (BN&C) NTs). In this work, it was calculated the geometrical structure, and stability to predict NMR and thermodynamics parameters. A mixing of SWBNNTs @ DWCNTs has been modeled and calculated for the suitable structures to storage the H2 molecules for increasing the dielectric. We have found these kinds of Nano-structures are useful for maximum storages of charges compare to other cylindrical capacitor.

ChemInform Abstract: THEORETICAL STUDY OF CHARGE DISTRIBUTION IN THE BENZOYL AND ALKYNOYL CATIONS

1976 ◽  
Vol 7 (31) ◽  
pp. no-no
Author(s):  
CHARLES U. JUN. PITTMAN ◽  
BONG KIM ◽  
QUOCK Y. NG ◽  
LOWELL D. KISPERT
Keyword(s):  
Charge Distribution ◽  
Theoretical Study

Conformation-Related Reaction Efficiency of Glutarimides with Phenyllithium. Structures of 3,3,5,5-Tetramethylglutarimide and 2-Hydroxy-2-phenyl-3,3,5,5-tetramethyl-6-piperidone. X-ray and Theoretical Study

1997 ◽  
Vol 53 (4) ◽  
pp. 719-725 ◽  
Author(s):  
J. K. Maurin ◽  
Z. Czarnocki ◽  
B. Paluchowska ◽  
M. Winnicka-Maurin
Keyword(s):  
Charge Distribution ◽  
Conformational Changes ◽  
Theoretical Study ◽  
Molecular Structures ◽  
Methyl Groups ◽  
Theoretical Studies ◽  
X Ray ◽  
Structural Methods ◽  
Related Reaction ◽  
Electron Charge Distribution

Crystal structures of 3,3,5,5-tetramethylglutarimide [3,3,5,5-tetramethylazacyclohexane-2,6-dione] (8) and the product of its reaction with phenyllithium, 2-hydroxy-2-phenyl-3,3,5,5-tetramethyl-6-piperidone (9), have been determined by X-ray structural methods [(8), monoclinic, P21/c, a = 7.715 (2), b = 11.136 (2), c = 11.707 (2) Å, \beta = 105.63 (3)°; (9), triclinic, P\overline 1, a = 6.1685 (6), b = 11.1475 (10), c = 11.526 (2) Å, \alpha = 117.100 (10), \beta = 103.390(10), \gamma = 91.288 (7)°]. Molecular structures of three different glutarimides are discussed. Their energy optimal structures were determined with the use of ab initio calculations. The results of crystallographic and theoretical studies show that the conformational changes in glutarimide introduced by substitution with methyl groups resulted in electron-charge distribution changes. These differences in charge distribution are the reason for the observed variation in yields of the reaction of glutarimides with phenyllithium.

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