0000000000181562
AUTHOR
Alexei A. Neverov
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-…
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(pyridine)iodine]+ and [1,2-bis((pyridine-2-ylethynyl)benzene)iodine]+ 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 15N NMR and by computation of the natural atomic population and the π electron population of the nitrogen atoms. Formation of the [N–I–N]+ halogen bond re…
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 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