Experimental and theoretical charge density study of the chemical bonding in chlorokojic acid crystal structure

2012
journal article
article
9
dc.abstract.enThe experimental charge density in the chlorokojic acid crystal structure was investigated on the basis of high-resolution X-ray diffraction data collected at 80(2) K. The nature of chemical bonding and halogen interactions has been studied by means of deformation densities and by topological analysis using the Bader’s quantum theory of atoms in molecules (QTAIM). A comparison between the experimental and theoretical results, from calculations concerning gas phase and periodic DFT/B3LYP, was performed. For the intermolecular hydrogen bonds of O–H···O, C–H···O, and C–H···Cl types, full characteristics of bond critical points (BCP’s) were provided indicating closed-shell interactions. The topological analysis of charge density distribution revealed the presence of intermolecular C–Cl···O halogen bridge and halogen–halogen interactions of C–Cl···Cl–C type forming supramolecular Cl3 synthons, crucial for three-dimensional structure formation of chlorokojic acid. The pronounced anisotropy of electrostatic potential at the Cl atom clarifies both electrophilic and nucleophilic properties of the substituent.pl
dc.affiliationWydział Chemii : Zakład Krystalochemii i Krystalofizykipl
dc.contributor.authorKrawczuk, Anna - 147389 pl
dc.contributor.authorStadnicka, Katarzyna - 132048 pl
dc.date.accessioned2015-03-12T09:35:19Z
dc.date.available2015-03-12T09:35:19Z
dc.date.issued2012pl
dc.description.number39pl
dc.description.physical9759-9768pl
dc.description.volume116pl
dc.identifier.doi10.1021/jp3058614pl
dc.identifier.eissn1520-5215pl
dc.identifier.issn1089-5639pl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/3764
dc.languageengpl
dc.language.containerengpl
dc.rightsDodaję tylko opis bibliograficzny*
dc.rights.licencebez licencji
dc.rights.uri*
dc.subtypeArticlepl
dc.titleExperimental and theoretical charge density study of the chemical bonding in chlorokojic acid crystal structurepl
dc.title.journalThe Journal of Physical Chemistry. Apl
dc.typeJournalArticlepl
dspace.entity.typePublication
dc.abstract.enpl
The experimental charge density in the chlorokojic acid crystal structure was investigated on the basis of high-resolution X-ray diffraction data collected at 80(2) K. The nature of chemical bonding and halogen interactions has been studied by means of deformation densities and by topological analysis using the Bader’s quantum theory of atoms in molecules (QTAIM). A comparison between the experimental and theoretical results, from calculations concerning gas phase and periodic DFT/B3LYP, was performed. For the intermolecular hydrogen bonds of O–H···O, C–H···O, and C–H···Cl types, full characteristics of bond critical points (BCP’s) were provided indicating closed-shell interactions. The topological analysis of charge density distribution revealed the presence of intermolecular C–Cl···O halogen bridge and halogen–halogen interactions of C–Cl···Cl–C type forming supramolecular Cl3 synthons, crucial for three-dimensional structure formation of chlorokojic acid. The pronounced anisotropy of electrostatic potential at the Cl atom clarifies both electrophilic and nucleophilic properties of the substituent.
dc.affiliationpl
Wydział Chemii : Zakład Krystalochemii i Krystalofizyki
dc.contributor.authorpl
Krawczuk, Anna - 147389
dc.contributor.authorpl
Stadnicka, Katarzyna - 132048
dc.date.accessioned
2015-03-12T09:35:19Z
dc.date.available
2015-03-12T09:35:19Z
dc.date.issuedpl
2012
dc.description.numberpl
39
dc.description.physicalpl
9759-9768
dc.description.volumepl
116
dc.identifier.doipl
10.1021/jp3058614
dc.identifier.eissnpl
1520-5215
dc.identifier.issnpl
1089-5639
dc.identifier.uri
http://ruj.uj.edu.pl/xmlui/handle/item/3764
dc.languagepl
eng
dc.language.containerpl
eng
dc.rights*
Dodaję tylko opis bibliograficzny
dc.rights.licence
bez licencji
dc.rights.uri*
dc.subtypepl
Article
dc.titlepl
Experimental and theoretical charge density study of the chemical bonding in chlorokojic acid crystal structure
dc.title.journalpl
The Journal of Physical Chemistry. A
dc.typepl
JournalArticle
dspace.entity.type
Publication

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