NLO and NBO Analysis of Sarcosine-Maleic Acid by Using HF and B3LYP Calculations
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چکیده
منابع مشابه
TD-DFT Calculations, Electronic Structure, Biological Activity, NBO, NLO Analysis and Electronic Absorption Spectra of Some 3-Formylchromone Derivatives
The electronic structure and spectra of 3-formylchromone and some of its derivatives are investigated using TD-DFT/B3LYB/6-311G (d, p) level of theory. The results of calculations show that all the studied compounds 1–6 are planar, as indicated from the dihedral angles. The electronic absorption spectra of the studied compounds are recorded in the UV-Vis region, in both ethanol (as polar solven...
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ژورنال
عنوان ژورنال: Journal of Chemistry
سال: 2013
ISSN: 2090-9063,2090-9071
DOI: 10.1155/2013/712130