Articolul precedent |
Articolul urmator |
![]() |
![]() ![]() |
Ultima descărcare din IBN: 2024-03-22 22:05 |
Căutarea după subiecte similare conform CZU |
542.06:546.3 (1) |
Chimie practică de laborator. Chimie de preparare și experimentală (141) |
Metale în general (37) |
![]() 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 |
EXPORT metadate: Google Scholar Crossref CERIF DataCite Dublin Core |
Ecological and environmental chemistry Ediția 7, Vol.1, 2022 |
|||||||
Conferința "Ecological and environmental chemistry 2022" 7, Chișinău, Moldova, 3-4 martie 2022 | |||||||
|
|||||||
CZU: 542.06:546.3 | |||||||
Pag. 59-60 | |||||||
|
|||||||
![]() |
|||||||
Rezumat | |||||||
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]Cl32(phen)3H2O (1), [Co(NH3)6](Hbdc)(bdc)3H2O (2), [Co(NH3)6]Cl2(Hpht)4H2O (3), [Co(NH3)6]Cl(Hpht)23H2O (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. |
|||||||
|
Dublin Core Export
<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc='http://purl.org/dc/elements/1.1/' xmlns:oai_dc='http://www.openarchives.org/OAI/2.0/oai_dc/' xmlns:xsi='http://www.w3.org/2001/XMLSchema-instance' xsi:schemaLocation='http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd'> <dc:creator>Ciumacov, I.M.</dc:creator> <dc:creator>Darii, M.N.</dc:creator> <dc:creator>Beleaev (Nirca), E.S.</dc:creator> <dc:creator>Kravţov, V.H.</dc:creator> <dc:creator>Bouroş, P.N.</dc:creator> <dc:creator>Bacal, S.G.</dc:creator> <dc:date>2022</dc:date> <dc:description xml:lang='en'><p>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]Cl32(phen)3H2O (1), [Co(NH3)6](Hbdc)(bdc)3H2O (2), [Co(NH3)6]Cl2(Hpht)4H2O (3), [Co(NH3)6]Cl(Hpht)23H2O (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.</p></dc:description> <dc:identifier>10.19261/eec.2022.v1</dc:identifier> <dc:source>Ecological and environmental chemistry (Ediția 7, Vol.1) 59-60</dc:source> <dc:title>Ab initio study of hexaammine cobalt(III) cations interaction with mono- dianions and neutral molecules in multi-component compounds </dc:title> <dc:type>info:eu-repo/semantics/article</dc:type> </oai_dc:dc>