کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5377320 | 1389386 | 2006 | 15 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Spectroscopic properties of dipicolinic acid and its dianion
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
If robust spectroscopic techniques are to be developed for the detection and identification of pathogens, one must understand the relevant spectroscopic properties of the target molecules. In this paper, we employ density functional theory (DFT) to study the structural, electronic, vibrational, optical, and magnetic properties of dipicolinic acid (DPA) and its dianion DPAâ2. Our full geometrical optimization and Mulliken charge analysis show that DFT does not lead to the significant discrepancies between charges on symmetric carbon, hydrogen, and oxygen atoms that are found in less accurate calculations based on the complete active space MCSCF method. Our calculated vibrational frequencies, Raman spectra, and infrared spectra for ground-state DPA and DPAâ2 are in good agreement with experiment, and this is also true of the four calculated 13C NMR spectral lines (for α, β, γ, and carboxyl sites). Our time-dependent DFT study of the optical excitation and absorption of both DPA and DPAâ2 provides the first interpretation of the observed near ultraviolet absorption and fluorescence spectra. Finally, we discuss for the first time the effect of a solvent on the spectral properties of DPA.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 322, Issue 3, 20 March 2006, Pages 254-268
Journal: Chemical Physics - Volume 322, Issue 3, 20 March 2006, Pages 254-268
نویسندگان
John Rui-Hua Xie, Vedene H. Jr., Roland E. Allen,