Konu "TD-DFT" için listeleme
Toplam kayıt 2, listelenen: 1-2
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4-(4-(( 5-Amino-1,3,4-thiadiazol-2-yl)methoxy) phenyl)-1-(( 5-amino-1,3,4-thiadiazol-2-yl)methyl)-3-benzyl-1H-1,2,4-triazol-5( H)-one: Synthesis, characterization and computational studies
(Bentham Science Publ Ltd, 2016)Background: 1,2,4-triazole and its derivatives are known to have various biological activities such as antifungal, antiviral, antidepressant, antitumor, anti-inflammatory, antitubercular, antimigrain and anti-cancer. ... -
Experimental and computational studies on 4-[(3,5-dimethyl-1H-pyrazol-1-yl) methoxy]phthalonitrile and synthesis and spectroscopic characterization of its novel phthalocyanine magnesium(ii) and tin(ii) metal complexes
(Elsevier B.V., 2013)The molecular structure of the substituted phthalonitrile was analyzed crystallographically and compared with optimized geometric structure. The structural properties of the compound such as energy, vibrational frequency, ...