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Pregled bibliografske jedinice broj: 1218575

Charge Density Study of a Halogen Bonded Salt of 2-chloropyridine and Hexacyanocobaltate(III) Acid


Jakupec Nikola, Stilinović Vladimir, Molčanov Krešimir
Charge Density Study of a Halogen Bonded Salt of 2-chloropyridine and Hexacyanocobaltate(III) Acid // The Twenty-Eight Croatian-Slovenian Crystallographic Meeting : Book of Abstracts
Zagreb, 2022. str. 63-63 (predavanje, domaća recenzija, sažetak, znanstveni)


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Naslov
Charge Density Study of a Halogen Bonded Salt of 2-chloropyridine and Hexacyanocobaltate(III) Acid

Autori
Jakupec Nikola, Stilinović Vladimir, Molčanov Krešimir

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
The Twenty-Eight Croatian-Slovenian Crystallographic Meeting : Book of Abstracts / - Zagreb, 2022, 63-63

Skup
The twenty-eighth Croatian-Slovenian Crystallographic Meeting – CSCM28

Mjesto i datum
Poreč, Hrvatska, 07.09.2022. - 10.09.2022

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Domaća recenzija

Ključne riječi
Cyanides ; Charge density ; Halogen bond

Sažetak
Cyanometallates are a family of transition metal coordination compounds with the most well-known representative being Prussian blue. Due to them being good Lewis bases cyanometallate anions, most notably hexacyanoferrates, have been used as hydrogen [1] and halogen bond acceptors [2]. It has also been shown that protonated hexacyanoferrates are good hydrogen bond donors, with the resulting compounds exhibiting a wide range of supramolecular motifs[3]. More recently, they have also been used as halogen bond acceptors [4]. Protonated hexacyanocobaltates however, remain largely unexplored in this regard. In this work we have synthesized and analyzed a halogen bonded 2-chloropyridinium hexacyanocobaltate(III) salt ; (H5O2)(2-ClpyH)2[Co(CN)6]. Analysis of the crystalline structure of the compound revealed the presence of OZundel-H···N and Npy-H···N hydrogen as well as Clpy···N halogen bonds which were further studied by experimental charge density methods. Deformation electron density of the 2-ClpyH+ cation reveals the presence of a σ-hole on the chlorine atom which is necessary for the establishment of a halogen bond. The energy of the Cl···N halogen bond (15.8 kJ/mol) is much lower than the N-H···N hydrogen bond (44.5 kJ/mol) making the latter the prevalent intermolecular interaction between the 2-ClpyH+ cation and the [Co(CN)6]3- anion. However, the dominant intermolecular interaction is the O-H···N hydrogen between the anion and the Zundel (H5O2+) cation (81.8 kJ/mol).

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekti:
HRZZ-IP-2019-04-4674 - Multicentrične kovalentne veze i pi-interakcije određuju fizička svojstva kristala organskih radikala (MULTICENTRICBONDING) (Molčanov, Krešimir, HRZZ - 2019-04) ( CroRIS)
HRZZ-IP-2019-04-1868 - Nove građevne jedinke u supramolekulskom dizajnu složenih višekomponentnih molekulskih kristala temeljenih na halogenskim vezama (HaloBond) (Cinčić, Dominik, HRZZ - 2019-04) ( CroRIS)

Ustanove:
Institut "Ruđer Bošković", Zagreb,
Prirodoslovno-matematički fakultet, Zagreb


Citiraj ovu publikaciju:

Jakupec Nikola, Stilinović Vladimir, Molčanov Krešimir
Charge Density Study of a Halogen Bonded Salt of 2-chloropyridine and Hexacyanocobaltate(III) Acid // The Twenty-Eight Croatian-Slovenian Crystallographic Meeting : Book of Abstracts
Zagreb, 2022. str. 63-63 (predavanje, domaća recenzija, sažetak, znanstveni)
Jakupec Nikola, Stilinović Vladimir, Molčanov Krešimir (2022) Charge Density Study of a Halogen Bonded Salt of 2-chloropyridine and Hexacyanocobaltate(III) Acid. U: The Twenty-Eight Croatian-Slovenian Crystallographic Meeting : Book of Abstracts.
@article{article, year = {2022}, pages = {63-63}, keywords = {Cyanides, Charge density, Halogen bond}, title = {Charge Density Study of a Halogen Bonded Salt of 2-chloropyridine and Hexacyanocobaltate(III) Acid}, keyword = {Cyanides, Charge density, Halogen bond}, publisherplace = {Pore\v{c}, Hrvatska} }
@article{article, year = {2022}, pages = {63-63}, keywords = {Cyanides, Charge density, Halogen bond}, title = {Charge Density Study of a Halogen Bonded Salt of 2-chloropyridine and Hexacyanocobaltate(III) Acid}, keyword = {Cyanides, Charge density, Halogen bond}, publisherplace = {Pore\v{c}, Hrvatska} }




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