Ab initio study of hexaammine cobalt(III) cations interaction with mono- dianions and neutral molecules in multi-component compounds

Chumakov Yurii; Darii Mariana; Nirca Ecaterina; Kravtsov Victor; Bourosh Pavlina; Bacal Svetlana

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542.06:546.3 (1)

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CHUMAKOV, Yurii, DARII, Mariana, NIRCA, Ecaterina, KRAVTSOV, Victor, BOUROSH, Pavlina, BACAL, Svetlana. Ab initio study of hexaammine cobalt(III) cations interaction with mono- dianions and neutral molecules in multi-component compounds . In: Ecological and environmental chemistry : - 2022, Ed. 7, 3-4 martie 2022, Chișinău. Chisinau: Centrul Editorial-Poligrafic al USM, 2022, Ediția 7, Vol.1, pp. 59-60. ISBN 978-9975-159-07-4.. 10.19261/eec.2022.v1

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Ecological and environmental chemistry
Ediția 7, Vol.1, 2022

Conferința "Ecological and environmental chemistry 2022"
7, Chișinău, Moldova, 3-4 martie 2022

Ab initio study of hexaammine cobalt(III) cations interaction with mono- dianions and neutral molecules in multi-component compounds

CZU: 542.06:546.3

Pag. 59-60

Chumakov Yurii, Darii Mariana, Nirca Ecaterina, Kravtsov Victor, Bourosh Pavlina, Bacal Svetlana

Institute of Applied Physics

Proiecte:

Menționat în lucrare: 20.80009.5007.15 Implementarea principiilor ingineriei cristalelor și cristalografiei cu raze X pentru designul și crearea materialelor hibride organice/anorganice cu proprietăți avansate fizice și biologic active funcționale

Disponibil în IBN: 3 martie 2022

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The energy decomposition analysis of the intermolecular interaction energy was performed using the SAPT method to study the non-covalent bonding interactions of [Co(NH3)6]3+ cations with mono- dianions and neutral molecules (Fig. 1) in a series of multi-component compounds. The series involves [Co(NH3)6]Cl32(phen)3H2O (1), [Co(NH3)6](Hbdc)(bdc)3H2O (2), [Co(NH3)6]Cl2(Hpht)4H2O (3), [Co(NH3)6]Cl(Hpht)23H2O (4) [Co(NH3)6]Cl(2,3-pdc)H2O (5), [Co(NH3)6]Cl(sb)4H2O (6), (where phen = 1,10-phenanthroline, H2bdc = diphenyl-4,4′-dicarboxylic acid, H2pht = o-phthalic acid, H2pdc = 2,3-pyridinedicarboxylic acid, H2sb = 4-sulfobenzoic acid). It was found that the calculated binding energy is minimal for compound 1 (the absolute values of Eint are decreases in the following order E5>E6>E2>E4>E3>E1). In all selected pairs the electrostatic term dominates in calculated binding energy followed by induction interaction. Additionally, the compounds 1-6 have been tested in vitro against Rhizobium (Agrobacterium) vitis, an oncogenic bacteria that causes the formation of tumors in plants. Compound 1, comprising hexaammine cobalt (III) chloride and 1,10-phenanthroline, shows the highest inhibitory potential and is thus qualified for an application against bacterial cancer in plants. The minimal among the studied compounds binding energy of 1 points out that both cation and neutral ligand might affect on biological activity of 1. 60 [Co(NH3)6]3+  (phen) [Co(NH3)6]3+  (Hpht) Figure 1. View of selected pairs for estimation of its interaction energies in 1 and 3.

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