DFT and TD-DFT investigation of calix[4]arene interactions with TFSI− ion
نویسندگان
چکیده
منابع مشابه
DFT and TD-DFT studies on copper(II) complexes with tripodal tetramine ligands
Copper(II) complexes, containing aliphatic tripodal tetramine ligand, [Cu(trpn)(NH3)] 2+ (1), [Cu(tren)(NH3)] 2+ (2), [Cu(332)(NH3)] 2+ (3) and [Cu(322)(NH3)] 2+ (4) are optimized at B3LYP/ LANL2DZ and B3LYP/GEN levels of theory in gas phase (where (trpn), (tren), (332) and (322) are N(CH2CH2CH2NH2)3, N(CH2CH2NH2)3, N[(CH2CH2CH2NH2)2(CH2CH2NH2)] and N[(CH2CH2CH2NH2)(CH2CH2NH2)2], respectively)....
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ژورنال
عنوان ژورنال: Heliyon
سال: 2019
ISSN: 2405-8440
DOI: 10.1016/j.heliyon.2019.e02822