کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418821 | 1506974 | 2007 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study on intermolecular interactions of 2,4-dinitroimidazole with methanol
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Nine optimized conformers of 2,4-dinitroimidazole with methanol have been obtained at B3LYP/6-31++G(2d,p) level. The intermolecular interaction energies are predicted by using MP2/6-31++G(2d,p), B3LYP/6-31++G(2d,p) and B3LYP/aug-cc-pVTZ methods with basis set superposition error (BSSE) and zero-point energy (ZPE) correction, and natural bonding analysis has also been carried out. The four main types of hydrogen bonds, which are N-Hâ¯O, C-Hâ¯O, O-Hâ¯O and O-Hâ¯Ï, are investigated. The results indicate that only two of the conformers are the stable ones with the intermolecular interaction energies of 42.39 and 26.27 kJ/mol at B3LYP/aug-cc-pVTZ level, respectively. For these two conformers, the N-Hâ¯O or C-Hâ¯O hydrogen bonding interaction is dominant and the hydroxyl oxygen offers lone pairs to the contacting Ï(N-H)* or Ï(C-H)* antibond orbital of 2,4-dinitroimidazole and electrons transfer from methanol to 2,4-dinitroimidazole, while for the other conformers, the O-Hâ¯O or O-Hâ¯Ï hydrogen bonding interaction is dominant and the nitro oxygen offers p electrons or imidazole ring offers part of the Ï electrons to the Ï(O-H)* antibond orbital and the electrons transfer reversely. Intermolecular binding interaction between the nitro oxygen and hydroxylic hydrogen is relatively weak, as is in accordance with the literature.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 805, Issues 1â3, 28 March 2007, Pages 53-60
Journal: Journal of Molecular Structure: THEOCHEM - Volume 805, Issues 1â3, 28 March 2007, Pages 53-60
نویسندگان
Duan-lin Cao, Fu-de Ren, Jian-long Wang, Wen-liang Wang,