The distortions of the benzene ring originated by the substituents F, NO2, CN, CCH, and NH2 have been investigated by means of MO SCF semiempirical calculations of PPP and CNDO type. Some bond orders have been analyzed and in particular the MO localized according to the Edmiston and Rued...
(2) with concentrated HNO3, to form nitrobenzene, C6H5NO2; 1,3- dinitrobenzene, C6H4(NO2)2 (1,3), 1,3,5-trinitrobenzene, C6H3(NO2)3 (1,3,5); (3) with concentrated H2SO4, to form benzene sulfonic acid, C6H5SO3H, benzene disulfonic acid, C6H4(SO3H)2(1,3), benzene ...
Theoretical studies on the structures and detonation properties of nitramine explosives containing benzene ring[J]. Journal of ... GZ Zhao,M Lu - 《Journal of Molecular Modeling》 被引量: 17发表: 2011年 Theoretical studies on the structures, thermodynamic properties, detonation properties, and ...
substituted and para-substituted benzene (substituents: NMe2, NHMe, NH2, NHOH, OH, OMe, Br, Cl, F, Me, CCH, CF3, CONH2, COMe, CHO, NO2, NO, and CN) have been performed at the density functional theory level by using Becke hybrid B3LYP functional with 6-311++G(d,p) basis ...
Benzene is a cyclic organic compound with the molecular formula C6H6. It consists of six carbon atoms joined together in a ring, with a hydrogen atom attached to each carbon atom. The structure of benzene is often represented by a hexagon with a circle inside, which represents the delocalized...
The adsorption of simple benzene derivatives composed of a benzene ring with NO2, CH3, or NH2 functional groups on a semiconducting single-wall carbon nano... LM Woods,Badescu, S. C,TL Reinecke - 《Physical Review B》 被引量: 226发表: 2007年 ...
When NO2(+) was permitted to interact with a specific ring carbon and the entire structure optimized, strongly bound sigma complexes were obtained, with delta E subscript stab ranging from -76 kcal/mol for benzene-NO2(+) to -87 kcal/mol for p-toluene-NO2(+). These involve a partial ...
In the presence of Cp2LnX-HgCl2, the treatment of RC≡CCH2Br with Mg leads to the formation of benzene derivatives C6H4R2-1,2 (R = H, Ph) in moderate yield, which provides a new method for the construction of the benzene ring skeleton. ...
It revealed that insertion of a second-NO2 in nitrobenzene ring has an important role in expediting-NO2 reduction to-NH2 as compared to a negligible reduction of nitrobenzene under similar conditions, indicating that electron withdrawing groups lower the electron density on-NO2 present on meta ...
substituted and para-substituted benzene (substituents: NMe2, NHMe, NH2, NHOH, OH, OMe, Br, Cl, F, Me, CCH, CF3, CONH2, COMe, CHO, NO2, NO, and CN) have been performed at the density functional theory level by using Becke hybrid B3LYP functional with 6-311++G(d,p) basis ...