Molecular and Electronic Structures of Macrocyclic Compounds Formed at Template Synthesis in the M(II)-Thiocarbohydrazide-Diacetyl Triple Systems: A Quantum-Chemical Analysis by DFT Methods.
3,10-dithio-6,7,13,14-tetramethyl-1,2,4,5,8,9,11,12-octaazacyclotetradecatetraene-1,5,7,12
Cu(II)
DFT method
Ni(II)
Zn(II)
diacetyl
template synthesis
thiocarbohydrazide
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
27 May 2023
27 May 2023
Historique:
received:
07
05
2023
revised:
22
05
2023
accepted:
25
05
2023
medline:
12
6
2023
pubmed:
10
6
2023
entrez:
10
6
2023
Statut:
epublish
Résumé
Using density functional theory (DFT) B3PW91/TZVP, M06/TZVP, and OPBE/TZVP chemistry models and the Gaussian09 program, a quantum-chemical calculation of geometric and thermodynamic parameters of Ni(II), Cu(II), and Zn(II) macrotetracyclic chelates, with (NNNN)-coordination of ligand donor centers arising during template synthesis between the indicated ions of
Identifiants
pubmed: 37298859
pii: molecules28114383
doi: 10.3390/molecules28114383
pmc: PMC10254634
pii:
doi:
Substances chimiques
thiocarbohydrazide
1IZ2H82NWU
Diacetyl
K324J5K4HM
Hydrazines
0
Chelating Agents
0
Macrocyclic Compounds
0
Ligands
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
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