CRYSTAL STRUCTURE AND DFT STUDY OF N-PHENYL-N-(PYRIDIN-4-YL)ACETAMIDE

crystal structure DFT calculation acetamide pyridine hydrogen bond.

ИССЛЕДОВАНИЕ МЕТОДАМИ РФЭС И ТПД ПЛЕНОК ОКСИДА ЗОЛОТА, ПОЛУЧЕННЫХ ПРИ ВОЗДЕЙСТВИИ КИСЛОРОДА, АКТИВИРОВАННОГО ВЧ-РАЗРЯДОМ, ELECTRONIC STRUCTURE, CHARGE TRANSFER CHARACTER AND SPECTROSCOPIC PROPERTY OF ELECTROLUMINESCENT/PHOTOLUMINESCENT [ZnL2] (HL = 2-(1H-BENZO[d ]IMIDAZOL-2-YL)-4-BROMOPHENOL) STUDIED BY DENSITY FUNCTIONAL THEORY, ...

The structure of the amide unit is almost planar. <...> The dihedral angles of the amide plane with the benzene and pyridine rings are 58.40(5) and 61.51(5) respectively, indicating that neither phenyl nor pyridyl group is conjugated with the amide unit. <...> The conformation of the carbonyl group in N,N-diarylamides has received interest due to their reactivities [ 1 ]. <...> The conformation where the oxygen atom of the carbonyl group has a close contact with an electron-deficient aryl group is considered to be favorable because of the effective conjugation and an intramolecular hydrogen bond with the aryl group. <...> We report the structure and DFT study of N-phenyl-N-(pyridin-4-yl)acetamide (1) where a phenyl group of diphenylacetamide is replaced by the pyridyl group. <...> The positions of the C-bound H atoms were obtained by the calculation and were refined as riding on their parent C atoms. <...> Uiso(H) values of the H atoms were set at 1.2Ueq (parent atom for C). <...> The dihedral angles of the amide plane with the benzene and pyridine rings are 58.40(5) and 61.51(5) respectively, indi Umezono S., Okuno T., 2015 ЖУРНАЛ СТРУКТУРНОЙ ХИМИИ Май – июнь КРАТКИЕ СООБЩЕНИЯ С. 502 – 504 ЖУРНАЛ СТРУКТУРНОЙ ХИМИИ. 2015. <...> Intermolecular contacts: C2—H2 cating that neither phenyl nor pyridyl group is well conjugated with the amide unit. <...> The oxygen atom of the carbonyl group has the same side with the pyridyl ring, but intramolecular hydrogen bonds cannot be recognized. <...> Conformer I was estimated to be more stable than conformer II by 7.4 kJmol–1, and the energy difference indicated little population of conformer II at room temperature. <...> In conformer I, the pyridyl group has a smaller angle (ca 25.4) with the amide plane, although the phenyl group has a larger angle (ca 75.6) with the plane. <...> The smaller dihedral angle of the pyridyl ring is thought to originate in the intramolecular C—H O hydrogen bond and also in the effective conjugation between the nitrogen lone pair and the ring. <...> In diarylacetamide derivatives, the dihedral angles of the aryl groups with the amide plane indicate a tendency that the relatively electron-deficient ring has a smaller angle [ 1, 8, 9 ]. <...> However, in 1, the electron-deficient <...>

• Похожие документы из РУАЭСТ
• |
• Похожие документы из Руконт