کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417122 | 1506912 | 2009 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Density functional theory study on hydrogen bonding interaction of luteolin-(H2O)n
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Density functional B3LYP method with 6-31++Gââ basis set is applied to optimize the geometries of the luteolin, water and luteolin-(H2O)n complexes. The vibrational frequencies are also studied at the same level to analyze these complexes. We obtained four steady luteolin-H2O, nine steady luteolin-(H2O)2 and ten steady luteolin-(H2O)3, respectively. Theories of atoms in molecules (AIM) and natural bond orbital (NBO) are used to investigate the hydrogen bonds involved in all the systems. The interaction energies of all the complexes corrected by basis set superposition error, are within â13.7 to â82.5Â kJ/mol. The strong hydrogen bonding mainly contribute to the interaction energies, Natural bond orbital analysis is performed to reveal the origin of the interaction. All calculations also indicate that there are strong hydrogen bonding interactions in luteolin-(H2O)n complexes. The OH stretching modes of complexes are red-shifted relative to those of the monomer.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 911, Issues 1â3, 15 October 2009, Pages 98-104
Journal: Journal of Molecular Structure: THEOCHEM - Volume 911, Issues 1â3, 15 October 2009, Pages 98-104
نویسندگان
Lai-Cai Li, Feng Hu, Wan-Fei Cai, An-Min Tian, Ning-Bew Wong,