کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1410848 1501837 2010 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical investigation of the hydrogen bonding interaction between substituted phenols and simple O- and N-bases
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Theoretical investigation of the hydrogen bonding interaction between substituted phenols and simple O- and N-bases
چکیده انگلیسی
The hydrogen bond interaction between substituted phenols (X = NH2, CH3, H, Cl, CN, NO2) and O-bases (HOF, H2O, CH3OH, (CH3)2O) or N-bases (NHF2, NH2F, NH3, CH3NH2) is investigated theoretically at the B3LYP/6-31++G(d,p) level. The calculations include the optimized geometries, the interaction energies, the frequency shifts of the ν(OH) stretching vibration along with relevant NBO parameters such as the charges on the atoms, the occupation of antibonding orbitals and the second-order hyperconjugation energies. The role of both the deprotonation enthalpies of the proton donor O-H bonds of phenols and the proton affinities of the O- or N-bases are explored. The differences between the OH⋯O and OH⋯N hydrogen bonds are outlined.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 977, Issues 1–3, 10 August 2010, Pages 258-265
نویسندگان
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