0000000001300888
AUTHOR
Michele Bedin
Substituent Effects on the [N-I-N](+) Halogen Bond
We have investigated the influence of electron density on the three-center [N-I-N](+) halogen bond. A series of [bis(pyri din e) io dine](+) and [1,2-bis ( (pyridin e-2-71 ethynyl)b e nze n e)io dine](+) BF4- complexes substituted with electron withdrawing and donating functionalities in the para-position of their pyridine nitrogen were synthesized and studied by spectroscopic and computational methods. The systematic change of electron density of the pyridine nitrogens upon alteration of the para-substituent (NO2, CF3, H, F, Me, OMe, NMe2) was confirmed by N-15 NMR and by computation of the natural atomic population and the pi electron population of the nitrogen atoms. Formation of the [N-…
Counterion influence on the N–I–N halogen bond
A detailed investigation of the influence of counterions on the [N–I–N]+ halogen bond in solution, in the solid state and in silico is presented. Translational diffusion coefficients indicate close attachment of counterions to the cationic, three-center halogen bond in dichloromethane solution. Isotopic perturbation of equilibrium NMR studies performed on isotopologue mixtures of regioselectively deuterated and nondeuterated analogues of the model system showed that the counterion is incapable of altering the symmetry of the [N–I–N]+ halogen bond. This symmetry remains even in the presence of an unfavorable geometric restraint. A high preference for the symmetric geometry was found also in …
Counterion influence on the N–I–N halogen bond† †Electronic supplementary information (ESI) available: Experimental details of synthesis, compound characterisation, IPE NMR measurements, computational and crystallographic procedures, and crystal data for 1-Ag/I to 7-Ag/I, and 12-Ag. CCDC 1045981–1045995. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc01053e Click here for additional data file. Click here for additional data file.
Counterions influence three-center halogen bonds differently than coordination bonds of transition metals.
CCDC 1045987: Experimental Crystal Structure Determination
Related Article: Michele Bedin, Alavi Karim, Marcus Reitti, Anna-Carin C. Carlsson, Filip Topić, Mario Cetina, Fangfang Pan, Vaclav Havel, Fatima Al-Ameri, Vladimir Sindelar, Kari Rissanen, Jürgen Gräfenstein, Máté Erdélyi|2015|Chemical Science|6|3746|doi:10.1039/C5SC01053E
CCDC 1045995: Experimental Crystal Structure Determination
Related Article: Michele Bedin, Alavi Karim, Marcus Reitti, Anna-Carin C. Carlsson, Filip Topić, Mario Cetina, Fangfang Pan, Vaclav Havel, Fatima Al-Ameri, Vladimir Sindelar, Kari Rissanen, Jürgen Gräfenstein, Máté Erdélyi|2015|Chemical Science|6|3746|doi:10.1039/C5SC01053E
CCDC 1045983: Experimental Crystal Structure Determination
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CCDC 1045988: Experimental Crystal Structure Determination
Related Article: Michele Bedin, Alavi Karim, Marcus Reitti, Anna-Carin C. Carlsson, Filip Topić, Mario Cetina, Fangfang Pan, Vaclav Havel, Fatima Al-Ameri, Vladimir Sindelar, Kari Rissanen, Jürgen Gräfenstein, Máté Erdélyi|2015|Chemical Science|6|3746|doi:10.1039/C5SC01053E
CCDC 1452897: Experimental Crystal Structure Determination
Related Article: Anna-Carin C. Carlsson, Krenare Mehmeti, Martin Uhrbom, Alavi Karim, Michele Bedin, Rakesh Puttreddy, Roland Kleinmaier, Alexei A. Neverov, Bijan Nekoueishahraki, Jürgen Gräfenstein, Kari Rissanen, and Máté Erdélyi|2016|J.Am.Chem.Soc.|138|9853|doi:10.1021/jacs.6b03842
CCDC 1045990: Experimental Crystal Structure Determination
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CCDC 1045984: Experimental Crystal Structure Determination
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CCDC 1045981: Experimental Crystal Structure Determination
Related Article: Michele Bedin, Alavi Karim, Marcus Reitti, Anna-Carin C. Carlsson, Filip Topić, Mario Cetina, Fangfang Pan, Vaclav Havel, Fatima Al-Ameri, Vladimir Sindelar, Kari Rissanen, Jürgen Gräfenstein, Máté Erdélyi|2015|Chemical Science|6|3746|doi:10.1039/C5SC01053E
CCDC 1045982: Experimental Crystal Structure Determination
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CCDC 1045992: Experimental Crystal Structure Determination
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CCDC 1045991: Experimental Crystal Structure Determination
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CCDC 1452898: Experimental Crystal Structure Determination
Related Article: Anna-Carin C. Carlsson, Krenare Mehmeti, Martin Uhrbom, Alavi Karim, Michele Bedin, Rakesh Puttreddy, Roland Kleinmaier, Alexei A. Neverov, Bijan Nekoueishahraki, Jürgen Gräfenstein, Kari Rissanen, and Máté Erdélyi|2016|J.Am.Chem.Soc.|138|9853|doi:10.1021/jacs.6b03842
CCDC 1045989: Experimental Crystal Structure Determination
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CCDC 1045994: Experimental Crystal Structure Determination
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CCDC 1045985: Experimental Crystal Structure Determination
Related Article: Michele Bedin, Alavi Karim, Marcus Reitti, Anna-Carin C. Carlsson, Filip Topić, Mario Cetina, Fangfang Pan, Vaclav Havel, Fatima Al-Ameri, Vladimir Sindelar, Kari Rissanen, Jürgen Gräfenstein, Máté Erdélyi|2015|Chemical Science|6|3746|doi:10.1039/C5SC01053E
CCDC 1045993: Experimental Crystal Structure Determination
Related Article: Michele Bedin, Alavi Karim, Marcus Reitti, Anna-Carin C. Carlsson, Filip Topić, Mario Cetina, Fangfang Pan, Vaclav Havel, Fatima Al-Ameri, Vladimir Sindelar, Kari Rissanen, Jürgen Gräfenstein, Máté Erdélyi|2015|Chemical Science|6|3746|doi:10.1039/C5SC01053E
CCDC 1045986: Experimental Crystal Structure Determination
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