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

  • Amir Lashgari Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran
  • Farzaneh Shomoossi Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran
  • Shahriar Ghammamy Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran
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.

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

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 کامل

N-(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 کامل

2,6-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 کامل

N-(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 کامل

N-(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 کامل

N-(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.

متن کامل

منابع من

با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ذخیره در منابع من قبلا به منابع من ذحیره شده

{@ msg_add @}


عنوان ژورنال

دوره 1  شماره 3

صفحات  1- 11

تاریخ انتشار 2011-05-01

با دنبال کردن یک ژورنال هنگامی که شماره جدید این ژورنال منتشر می شود به شما از طریق ایمیل اطلاع داده می شود.

کلمات کلیدی

میزبانی شده توسط پلتفرم ابری doprax.com

copyright © 2015-2023