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<identifier identifierType='DOI'>10.19261/eec.2022.v1</identifier>
<creators>
<creator>
<creatorName>Ciumacov, I.M.</creatorName>
<affiliation>Institutul de Fizică Aplicată, Moldova, Republica</affiliation>
</creator>
<creator>
<creatorName>Darii, M.N.</creatorName>
<affiliation>Institutul de Fizică Aplicată, Moldova, Republica</affiliation>
</creator>
<creator>
<creatorName>Beleaev (Nirca), E.S.</creatorName>
<affiliation>Institutul de Fizică Aplicată, Moldova, Republica</affiliation>
</creator>
<creator>
<creatorName>Kravţov, V.H.</creatorName>
<affiliation>Institutul de Fizică Aplicată, Moldova, Republica</affiliation>
</creator>
<creator>
<creatorName>Bouroş, P.N.</creatorName>
<affiliation>Institutul de Fizică Aplicată, Moldova, Republica</affiliation>
</creator>
<creator>
<creatorName>Bacal, S.G.</creatorName>
<affiliation>Institutul de Fizică Aplicată, Moldova, Republica</affiliation>
</creator>
</creators>
<titles>
<title xml:lang='en'>Ab initio study of hexaammine cobalt(III) cations interaction with mono- dianions and neutral molecules in multi-component compounds </title>
</titles>
<publisher>Instrumentul Bibliometric National</publisher>
<publicationYear>2022</publicationYear>
<relatedIdentifier relatedIdentifierType='ISBN' relationType='IsPartOf'>978-9975-159-06-7.</relatedIdentifier>
<subjects>
<subject schemeURI='http://udcdata.info/' subjectScheme='UDC'>542.06:546.3</subject>
</subjects>
<dates>
<date dateType='Issued'>2022</date>
</dates>
<resourceType resourceTypeGeneral='Text'>Conference Paper</resourceType>
<descriptions>
<description xml:lang='en' descriptionType='Abstract'><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]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&prime;-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&gt;E6&gt;E2&gt;E4&gt;E3&gt;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.&nbsp;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></description>
</descriptions>
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