کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1230203 1495243 2014 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
On the ground and excited state of glycine–glutaric acid: A new organic material
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
On the ground and excited state of glycine–glutaric acid: A new organic material
چکیده انگلیسی


• GGA single crystals were grown by slow evaporation solution technique.
• Crystal system and lattice parameters were confirmed by powder XRD analysis.
• Dipole moment of GGA was found to be 11.84 by RHF and 10.87 D by B3LYP.
• HOMO–LUMO energy gap was calculated.

In current work, the experimental and theoretical investigation on glycine–glutaric acid (GGA) has been reported. Single crystals of GGA were grown by slow evaporation solution technique in an aqueous solution. Crystal structure and lattice parameters of GGA were confirmed by powder X-ray diffraction analysis. The ground and excited state properties of GGA were obtained within the framework of density functional theory. The calculated infrared spectrum and the S0 → S1 transition energy were compared with the earlier reported experimental results and found in good agreement. HOMO–LUMO energy gap was calculated by using RHF/6-31G(d,p) and B3LYP/6-31G(d,p) level of theoretical calculations. Dipole moment of GGA obtained by RHF and B3LYP was found 11.84 and 10.87 D respectively.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 125, 5 May 2014, Pages 453–457
نویسندگان
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