Computational evaluation of halogen-bonded cocrystals enables prediction of their mechanochemical interconversion reactions

Autor: Lavanya Kumar, Katarina Leko, Vinko Nemec, Damian Trzybiński, Nikola Bregović, Dominik Cinčić, Mihails Arhangelskis

Publikováno v: Chemical Science. 14:3140-3146

Periodic density-functional theory (DFT) calculations and dissolution calorimetry measurements were used to predict the thermodynamic stability and the likelihood of interconversion between a series of halogen-bonded cocrystals.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ca7699310295f08cfdf4df8a188bc581
https://doi.org/10.1039/d2sc06770f

Halogen and Hydrogen Bond Motifs in Ionic Cocrystals Derived from 3-Halopyridinium Halogenides and Perfluorinated Iodobenzenes

Autor: Vinko Nemec, Vladimir Stilinović, Lidija Posavec, Dominik Cinčić

Publikováno v: Crystal Growth & Design

Four halopyridinium salts, 3-chloro- and 3-bromopyridinium chlorides and bromides, have been successfully cocrystallized with two ditopic perfluorinated iodobenzenes, 1,4-diiodotetrafluorobenzene and 1,2-diiodotetrafluorobenzene. These halogen bond d

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e6b48d7360f50e13b31e415e37b689f5
https://doi.org/10.1021/acs.cgd.1c00755

The Halogen Bonding Proclivity of the sp

Autor: Vinko, Nemec, Dominik, Cinčić

Publikováno v: Crystal growthdesign. 22(10)

In this work, we present a systematic study of the capability of the sp

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::e802b45b056130f8dbba5b5475b877f4
https://pubmed.ncbi.nlm.nih.gov/36248237

Halogen Bond Motifs in Cocrystals of N,N,O and N,O,O Acceptors Derived from Diketones and Containing a Morpholine or Piperazine Moiety

Autor: Ruđer Sušanj, Vinko Nemec, Nikola Bedeković, Dominik Cinčić

In this study, we investigate the halogen bond acceptor potential of oxygen and nitrogen atoms of morpholine and piperazine fragments when they are peripherally located on N, O, O or N, N, O acceptor molecules. We synthesized four acceptor molecules

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::44cbc9e93b563c4ea9b7a0543955fcf7
https://doi.org/10.1021/acs.cgd.2c00665

Halogen-bonded cocrystals of donepezil with perfluorinated diiodobenzenes

Autor: Dominik Cinčić, Toni Vitasović, Vinko Nemec

Publikováno v: Nemec, V, Vitasović, T & Cinčić, D 2020, ' Halogen-bonded cocrystals of donepezil with perfluorinated diiodobenzenes ', CrystEngComm, vol. 22, no. 34, pp. 5573-5577 . https://doi.org/10.1039/d0ce01065k

Donepezil, an active pharmaceutical ingredient with several different acceptor sites for halogen bonding has successfully been cocrystallized with two perfluorinated halogen bond donors. The prepared cocrystals provide insight into the halogen bondin

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a112da0fca174432fbdfa2fe827316c1
https://pure.au.dk/portal/da/publications/halogenbonded-cocrystals-of-donepezil-with-perfluorinated-diiodobenzenes(d9a5fcf6-a10b-4781-a878-09043e34819b).html