کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376213 | 1504314 | 2008 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Molecular structure of 4-amino-1,2,4-triazol-5-one and a density-functional theoretical investigation of its dimers and crystal band structure
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
4-Amino-1,2,4-triazol-5-one (ATO) was synthesized and single crystals suitable for X-ray measurement were obtained by recrystallization from distilled water at room temperature. The H-bond connections make the molecules of ATO form three-dimensional structure from the structure solution. A density-functional theory method with 6-311++Gââ was applied to study the H-bond interactions in the gaseous dimers of ATO. Twelve stable dimers were identified. The corrected binding energy of the most stable dimer (VIII) is predicted to be â53.11Â kJÂ molâ1. The analysis of electron densities at critical bonds also indicates that dimer VIII has the strongest hydrogen bond among all the dimers. At 298.15 K the changes of Gibbs free energies (ÎG) for the dimerization are â2.87 and â9.67Â kJÂ molâ1 for dimers VI and VIII, respectively. These two dimers can be spontaneously produced from the isolated monomer at room temperature. The bulk state of ATO was also studied using density-functional theory within the generalized gradient approximation. The unit cell parameters compare well with experimental data. An analysis of the electronic structure reveals that ATO is probably an insulator since it has a large band gap of 4.66Â eV. The electron density in the N-NH2 bond is less than those of other bonds, indicating that it is the weakest bond.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 344, Issues 1â2, 22 February 2008, Pages 79-89
Journal: Chemical Physics - Volume 344, Issues 1â2, 22 February 2008, Pages 79-89
نویسندگان
Haixia Ma, Heming Xiao, Jirong Song, Xuehai Ju, Wei Zhu, Kaibei Yu,