OB USTOYCHIVOSTI ASIMMETRICHESKIH (565)MAKROTRICIKLICHESKIH HELATOV 3
D-ELEMENTOV, OBRAZUYUSCHIHSYA PRI «SAMOSBORKE» V SISTEMAH ION M(II) –DITIOOKSAMID – TIOSEMIKARBAZID – METILZAMESCHENNYY GLIOKSAL'
Authors:
1.
Kazanskiy filial Mezhvedomstvennogo Superkomp'yuternogo Centra RAN
2.
KNITU
3.
KGASU
Type:
Article
eLocation:
Status:
Published
Received:
19.04.2023
Accepted:
01.08.2025
Published:
01.08.2025
Subject area:
UDC 541.49
Language:
Russian
Keywords:
полная энергия, асимметрический металлохелат, DFT, total energy, asymmetric metalchelate, DFT
Abstract (English):
By using the density functional method DFT OPBE / TZVP and Gaussian09 program, calculations of total energy of four types of asymmetric macrotricyclic isomeric complexes of Mn(II), Fe(II), Co(II), Ni(II), Cu(II) и Zn(II) that able to be formed by complexing between indicated metal ions, dithiooxamide H 2N–C(=S)–C(=S)–NH 2 , thiosemicarbazide H 2N–HN–C(=S)–NH 2 and a methyl substituted of glyoxal H 3C– С (=O)–CH(=O), has been carried out.
By using the density functional method DFT OPBE / TZVP and Gaussian09 program, calculations of total energy of four types of asymmetric macrotricyclic isomeric complexes of Mn(II), Fe(II), Co(II), Ni(II), Cu(II) и Zn(II) that able to be formed by complexing between indicated metal ions, dithiooxamide H 2N–C(=S)–C(=S)–NH 2 , thiosemicarbazide H 2N–HN–C(=S)–NH 2 and a methyl substituted of glyoxal H 3C– С (=O)–CH(=O), has been carried out.
Keywords:
полная энергия, асимметрический металлохелат, DFT, total energy, asymmetric metalchelate, DFT
полная энергия, асимметрический металлохелат, DFT, total energy, asymmetric metalchelate, DFT
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