Theoretical investigation on the interaction of hypergolic monomethylhydrazine with 1-chloro-1,1-dinitro-2-(N-chloroamidino)ethane using DFT methods

2017 ◽  
Vol 136 (10) ◽  
Author(s):  
Wei Feng ◽  
Huiling Liu ◽  
Xuri Huang ◽  
Guanghui Yang ◽  
Aiwen Wei ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Dft Methods

Theoretical investigation on the interaction of subnano platinum clusters with graphene using DFT methods

2015 ◽  
Vol 96 ◽  
pp. 268-276 ◽  
Author(s):  
Qiaofang Qi ◽  
Huiling Liu ◽  
Wei Feng ◽  
Hongwei Tian ◽  
Haixia Xu ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Dft Methods ◽  
Platinum Clusters

Theoretical investigation of magnetic parameters in two-dimensional sheets of pure organic BEDT-TTF and BETS molecules by usingab initioMO and DFT methods

2002 ◽  
Vol 100 (16) ◽  
pp. 2641-2652 ◽  
Author(s):  
TAKASHI KAWAKAMI ◽  
TAKESHI TANIGUCHI ◽  
YASUTAKA KITAGAWA ◽  
YU TAKANO ◽  
HIDEMI NAGAO ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Two Dimensional ◽  
Dft Methods ◽  
Magnetic Parameters

Theoretical Investigation on the Kinetics and Mechanism of the Synthesis of Fluorescent 3,8-Disubstituted-3H-Imidazo [4,5-a] Acridine-11-Carbonitriles

2016 ◽  
Vol 41 (4) ◽  
pp. 365-370 ◽  
Author(s):  
Fatemeh Zonozi ◽  
Mehdi Pordel ◽  
S. Ali Beyramabadi ◽  
Ali Morsali
Keyword(s):  
Theoretical Investigation ◽  
Density Functional ◽  
Theoretical Study ◽  
Fluorescent Dyes ◽  
Quantum Yields ◽  
Electrophilic Aromatic Substitution ◽  
Aromatic Substitution ◽  
Dft Methods ◽  
Functional Theory ◽  
Plausible Mechanism

3,8-Disubstituted-3H-imidazo[4,5-a]acridine-11-carbonitriles show very interesting optical properties. In some cases, they have higher quantum yields compared to well-known fluorescent dyes such as fluorescein. Hitherto, no detailed theoretical study has been reported on the mechanism of the synthesis of the titled compounds, hence an accurate and detailed theoretical investigation on the synthesis of these dyes is desirable. In this paper, density functional theory (DFT) methods have been employed to investigate the most reasonable mechanism in formation of these fluorophores. All species and related transition states were optimised and the relative energies of all species and the activation energies for all proposed mechanisms were obtained. Comparing the Ea values of all pathways reveals that intramolecular electrophilic aromatic substitution is the most plausible mechanism for the cyclisation reaction in the preparation of these dyes. Also, the effects of substituents in positions 3 and 8 were investigated and the results show that electron-donor substituents can reduce the activation energy for formation of the σ complex in the electrophilic aromatic substitution.

Structure Elucidation and Theoretical Investigation of Key Steps in the Biogenetic Pathway of Schisanartane Nortriterpenoids by Using DFT Methods

2008 ◽  
Vol 14 (36) ◽  
pp. 11584-11592 ◽  
Author(s):  
Wei-Lie Xiao ◽  
Chun Lei ◽  
Jie Ren ◽  
Tou-Gen Liao ◽  
Jian-Xin Pu ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Structure Elucidation ◽  
Dft Methods ◽  
Key Steps

THEORETICAL INVESTIGATION OF ISOMER SHIFTS IN Fe, FeAl, FeTi AND FeCo

1988 ◽  
Vol 49 (C8) ◽  
pp. C8-101-C8-102
Author(s):  
P. Blaha ◽  
K. Schwarz
Keyword(s):  
Theoretical Investigation
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