Optimization of CHF complexes of exo-substituted pentafulvene and 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...
When NO2+ approaches the benzene molecule, a weakly bound π-complex was first produced, in which the distances between the nitrogen atom of nitronium ion to both carbon atoms C1 and C6 of benzene ring were equal. This bifurcation point was characterized as a transition state leading to a ...
CAS No. 71-43-2 Chemical Name: Benzene Synonyms Benzen;BENZOL;Benzene, OMniSolv(R);Annulene;Pure benzene;PHENE;Benzeen;Benzol,HPLC Grade;anhydrous benzene;Benzene, PestiSolv(R) CBNumber: CB6854153 Molecular Formula: C6H6 Lewis structure
To look for superior and safe high-energy density materials (HEDMs), tris(triazolo)benzene and its R = CN, NHNO2, N(NO2)2, NH2, N(NH2NO2), and N(NO2ONO2) d... Yang,Jing - 《Polycyclic Aromatic Compounds》 被引量: 1发表: 2015年 Theoretical studies on the structures and deton...
Aniline: This is also known as aminobenzene and has an amino group (-NH2) attached to one of the carbon atoms in the benzene ring. Aniline is used in the production of dyes, rubber, and pharmaceuticals. Nitrobenzene: This has a nitro group (-NO2) attached to one of the carbon atoms ...
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 ...
Optimization of CHF complexes of exo-substituted pentafulvene and 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 ...
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. ...
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 ...
atoms due to -SO2NH(i,j-X2C6H3) groups in C6H5SO2NH(i,j-X2C6H3) and 4-X'C6H4SO2NH- groups in 4-X'C6H4SO2NH(C6H*) are computed and employed to calculate the chemical shifts of the ring protons and carbon atoms in the substituted compounds 4-X'C6H4SO2NH(i,j-X2C6H3)...