The degree of aromaticity of mono-substituted derivatives of benzene has beeninvestigated using a new index based on electric field gradient index, by using two mechanicalquantum methods with Gaussian 03. Two different basis sets have applied to study and theresults compared. This strategy has demonstrated that, due to violation of symmetry in have pisystems,how the degree of aromaticity can ha...

In the title compound, C(35)H(28)Br(2)N(2)O(2), the piperidone ring adopts a chair conformation and the five-membered ring of the pyrrolidine ring adopts an envelope conformation. The naphthalene ring system makes dihedral angles of 37.12 (8) and 50.62 (9)° with the terminal bromo-substituted benzene rings. The dihedral angle between the two bromo-substituted benzene rings is 72.54 (10)°. In th...

In the title compound, C(17)H(14)BrNO(5), the dihedral angle between the 3-bromo-substituted benzene ring and the 4,5-dimeth-oxy-2-nitro-phenyl ring is 15.2 (1)°. The dihedral angles between the mean plane of the propenone group and the mean planes of the 3-bromo-substituted benzene and 4,5-dimeth-oxy-2-nitro-phenyl rings are 6.9 (6) and 20.5 (5)°, respectively. Weak inter-molecular C-H⋯O inter...

Abstract The valorization of biomass-derived molecules into commodity chemicals is important for the transition to renewable feedstocks. model platform molecule 2,5-dimethylfuran (2,5-dmf) can be converted value-added aromatics such as benzene, toluene, and xylenes (BTX) over zeolite catalysts. To explore role acid site(s) in BTX selectivity, gallium has been isomorphously substituted framework...

In the title compound, C13H10BrNO2, the mean plane of the non-H atoms of the central amide C-N-C(=O)-C fragment (r.m.s. deviation = 0.004 Å) forms a dihedral angle of 73.97 (12)° with the hy-droxy-substituted benzene ring and 25.42 (19)° with the bromo-substituted benzene ring. The two aromatic rings are inclined to one another by 80.7 (2)°. In the crystal, mol-ecules are linked by O-H⋯O and N-...

In the title mol-ecule, C13H8F2N2, the dihedral angle between the benzimidazole ring system and the di-fluoro-substituted benzene ring is 30.0 (1)°. In the crystal, mol-ecules are linked by N-H⋯N hydrogen bonds, forming chains along [010]. In addition, weak C-H⋯F hydrogen bonds connect chains into a two-dimensional network parallel to (001). A weak C-H⋯π inter-action is observed between an H at...

A mixture oftrimethylchlorosilane (TMS-Cl), lithium and tetrahydrofuran (THF) reacts with imines to produce disilyl compound by addition of two trimethylsilyl (TMS) groups to the double bond of the imine. On hydrolysis the TMS on nitrogen is substituted by hydrogen and yields ? -silylamine. In the presence of acetyl chloride (CH COC1), benzene and pyridine, the ?-silyamine produces the corresp...

Substituted Schiff's bases 2a-o prepared by the treatment of 2-amino-4-(?-methoxyiminocarbomethoxymethyl)-thiazole 1 with different aromatic aldehydes, on cyclocondensation with mercaptoaceticacid and mercaptopropionicacid in dry benzene furnished desired thiazolidinones of type 3a-o and 4a-j, respectively. The structure of the compounds have been assigned on the basis of elemental analyses and...

The piperidine ring in the title compound, C(21)H(23)NO(2), is in a slightly distorted chair conformation. The dihedral angle between the two benzene rings is 5.6 (4)°. The dihedral angles between the propenone unit and the benzene and meth-oxy-substituted benzene rings are 5.6 (7) and 10.7 (8)°, respectively. Weak inter-molecular C-H⋯O hydrogen bonds and weak C-H⋯π inter-actions contribute to ...

In the title compound, C(15)H(11)ClO, the dihedral angle between the mean planes of the benzene ring and the chloro-substituted benzene ring is 48.8 (3)°. The dihedral angles between the mean plane of the prop-2-ene-1-one group and the mean planes of the 3-chloro-phenyl and benzene rings are 27.0 (4) and 27.9 (3)°, respectively. In the crystal, weak inter-molecular C-H⋯π-ring inter-actions occur.