کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1234619 | 968832 | 2008 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structural and spectroscopic study of the Br2â¯3-Br-pyridine complex by DFT calculations
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
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چکیده انگلیسی
The structure and the Raman vibrational spectrum of the complex Br2â¯3-Br-pyridine are determined by DFT calculations using different parametrizations. The calculations are performed taking into account the effects of the dichloromethane as solvent by the CPCM method. A value of 39 kJ molâ1 for the formation enthalpy and of 1 kJ molâ1 for the formation free energy at room temperature in presence of the solvent is found. The predicted Raman spectrum is compared with the experimental one and the essential features of the spectrum are well reproduced by the B3LYP parametrization. The intensity changes of the bands when going from the free moieties to the complex are also generally correctly predicted by the theoretical treatment.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 69, Issue 3, March 2008, Pages 933-938
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 69, Issue 3, March 2008, Pages 933-938
نویسندگان
Benedetto Raimondi, Gianfranco La Manna,