IDEAL'NO PLOSKIE (5555)MAKROTETRACIKLICHESKIE HELATY CO(II) I NI(II) S 1,4,7,10-TETRAAZACIKLODODEKATRIEN-1,3,8-TETRATIONOM-5,6,11,12 I IH MOLEKULYARNYE STRUKTURY
Authors:
1.
Kazanskiy filial Mezhvedomstvennogo Superkomp'yuternogo Centra RAN
2.
KNITU
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:
молекулярная структура, металлохелат, OPBE/TZVP, 1,4,7,10-тетраазациклододекатриен-1,3,8-тетратион-5,6,11,12., molecular structure, metalchelate, OPBE/TZVP, 1,4,7,10-tetraazacyclododekatrien-1,3,8-tetrathione-5,6,11,12.
Abstract (English):
By using OPBE/TZVP method and Gaussian09 program, molecular structures of (5555)macrotetracyclic Co(II) and Ni(II), chelates with 1,4,7,10-tetraazacyclododekatrien-1,3,8-tetrathione-5,6,11,12 with MN 4 chelate groupings that, in principle, may be formed as a result of template reactions between gelatin-immobilized hexacyanoferrates(II) of corresponding M(II), ethanedithioamide (dithiooxamide) and ethanedial (glyoxal), have been elaborated. It has been noted that both these metalchelates have ideally plane structure that is extremely rare phenomenon for macrotetracyclic metalcomplexes.
By using OPBE/TZVP method and Gaussian09 program, molecular structures of (5555)macrotetracyclic Co(II) and Ni(II), chelates with 1,4,7,10-tetraazacyclododekatrien-1,3,8-tetrathione-5,6,11,12 with MN 4 chelate groupings that, in principle, may be formed as a result of template reactions between gelatin-immobilized hexacyanoferrates(II) of corresponding M(II), ethanedithioamide (dithiooxamide) and ethanedial (glyoxal), have been elaborated. It has been noted that both these metalchelates have ideally plane structure that is extremely rare phenomenon for macrotetracyclic metalcomplexes.
Keywords:
молекулярная структура, металлохелат, OPBE/TZVP, 1,4,7,10-тетраазациклододекатриен-1,3,8-тетратион-5,6,11,12., molecular structure, metalchelate, OPBE/TZVP, 1,4,7,10-tetraazacyclododekatrien-1,3,8-tetrathione-5,6,11,12.
молекулярная структура, металлохелат, OPBE/TZVP, 1,4,7,10-тетраазациклододекатриен-1,3,8-тетратион-5,6,11,12., molecular structure, metalchelate, OPBE/TZVP, 1,4,7,10-tetraazacyclododekatrien-1,3,8-tetrathione-5,6,11,12.
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