کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1235459 | 968848 | 2011 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Density functional theory calculation and vibrational spectroscopy study of 2-amino-4,6-dimethyl pyrimidine (ADMP)
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
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چکیده انگلیسی
⺠Complete vibrational analysis of 2-amino-4,6-dimethyl pyrimidine was performed on the basis of DFT calculations at the B3LYP/6-31+G and B3LYP/6-311++G levels of the theory. ⺠The assignments of the most of the fundamentals of the title compound provided in this work are quite comparable and unambiguous. ⺠The closer agreement is obtained between the calculated and the observed frequencies and the TED calculations are also supporting the assignments made for various functional groups present in the molecule. ⺠The results confirm the ability of the methodology applied for interpretation of the vibrational spectra of the title compound in the solid phase.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 79, Issue 3, August 2011, Pages 389-395
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 79, Issue 3, August 2011, Pages 389-395
نویسندگان
G. Thilagavathi, M. Arivazhagan,