Density Functional Theory (DFT), Structural Properties, Natural Band Orbital and Energy Studies of N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine
نویسندگان
چکیده مقاله:
In this paper,N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine (C12H16FNO2) optimized geometries and frequencies of the stationary point and energies in the ground state using DFT (B3LYP) methods with 6-311Gbasis set. The calculated HOMO and LUMO energies also confirmed that the charge transfer occurred within the molecule. Bond length and bond angles values forC12H16FNO2 were calculated by using B3LYP/ 6-311G.
منابع مشابه
Density Functional Theory (DFT), Natural Band Orbital and Energy Studies of N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine
In this paper,N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine (C12H16FNO2) optimized geometries and frequencies of the stationary point and energies in the ground state using DFT (B3LYP) methods with 6-311Gbasis set. The calculated HOMO and LUMO energies also confirmed that the charge transfer occurred within the molecule. Bond length and bond angles values forC12H16FNO2 were calculated by u...
متن کاملN-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine
In the title compound, C12H16FNO3, the dioxane ring adopts a chair conformation with the methyl groups and amine N atom in equatorial positions. The best plane through the dioxane ring makes a dihedral angle of 43.16 (8)° with the phenyl ring. In the crystal, pairs of C-H⋯O hydrogen bonds link the mol-ecules into centrosymmetric R 2 (2)(8) dimers, which are linked into [100] chains by further C...
متن کامل2,6-Dimethyl-N-(2-methylphenyl)-1,3-dioxan-4-amine
In the title compound, C13H19NO2, the dioxane ring adopts a chair conformation and its mean plane makes a dihedral angle of 45.36 (8)° with the phenyl ring. In the crystal, mol-ecules are linked by pairs of N-H⋯O hydrogen bonds, forming inversion dimers with R (2) 2(12) ring motifs. These dimers are consolidated by pairs of C-H⋯O hydrogen bonds with R (2) 2(8) ring motifs.
متن کاملN-(4-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine
In the title compound, C12H16FNO2, the dioxane ring adopts a chair conformation with the methyl substituents and the C-N bond in equatorial orientations. Its mean plane subtends a dihedral angle of 40.17 (6)° with the benzene ring. In the crystal, weak N-H⋯F hydrogen bonds link the mol-ecules into C(7) chains propagating in [100].
متن کاملN-(4-Bromophenyl)-2,6-dimethyl-1,3-dioxan-4-amine
In the title compound, C12H16BrNO2, the dioxane ring adopts a chair conformation and its mean plane makes a dihedral angle of 60.63 (12)° with the 4-bromo-phenyl ring. In the crystal, mol-ecules are linked by pairs of N-H⋯O hydrogen bonds, forming inversion dimers with an R 2 (2)(8) ring motif. These dimers are consolidated by pairs of C-H⋯O hydrogen bonds with an R 2 (2)(16) ring motif. Adjace...
متن کاملN-(4-Methoxyphenyl)-2,6-dimethyl-1,3-dioxan-4-amine
In the title compound, C13H19NO3, the dioxane ring adopts a chair conformation. Its mean plane is inclined to the 4-meth-oxy-phenyl ring by 70.34 (9)°. In the crystal, mol-ecules are linked by pairs of C-H⋯O hydrogen bonds, forming inversion dimers with an R (2) 2(16) ring motif. The dimers are linked via C-H⋯π inter-actions, forming two-dimensional networks lying parallel to the ac plane.
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عنوان ژورنال
دوره 1 شماره 3
صفحات 1- 11
تاریخ انتشار 2011-05-01
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