کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7672297 1495250 2014 37 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structure and spectral properties of l-histidinium dipicrate dihydrate
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Structure and spectral properties of l-histidinium dipicrate dihydrate
چکیده انگلیسی
Single crystals of l-histidinium dihydrate dipicrate (LHDD), a novel organic NLO material, have been grown by solvent evaporation-solution growth technique. LHDD crystals were examined by elemental analysis and spectroscopy analyses such as FT-IR, 1H NMR, 13CNMR and UV-visible. Thermal analyses were carried out to characterise the thermal behaviour and stability of LHDD. The structure of LHDD was optimised by quantum chemical calculation based on Discrete Functional Theory (DFT) using experimental XRD structural data. The energies of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) and first-order hyperpolarisability were calculated.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 118, 24 January 2014, Pages 102-111
نویسندگان
, , , , ,