The amphoteric role of nitrogen in the NX2 unit within crystals
Por:
Cortes-Guzman, Fernando, Carpio-Matinez, Pablo, de Dios Guzman-Hernandez, Juan, JANCIK, VOJTECH
Publicada:
5 dic 2022
Ahead of Print:
1 nov 2022
Resumen:
Hirshfeld atom refinement studies of hexachloro-cyclo-triphosphazene
against high-resolution experimental data revealed the possibility of
nitrogen acting simultaneously as a donor and acceptor in interactions
with chlorine atoms, resulting in an NCl2 unit equivalent to the X-3
synthon reported for halogen (X) bonding. This paper describes the
scenarios for the NCl2 unit found in crystals, its stability analysis,
and the donor-acceptor features for each case. A similar analysis is
also performed for NBr2 and NI2.
Filiaciones:
Cortes-Guzman, Fernando:
Univ Nacl Autonoma Mexico, Inst Quim, Ciudad Univ, Ciudad De Mexico 04510, Mexico
Carpio-Matinez, Pablo:
Univ Nacl Autonoma Mexico, Inst Quim, Ciudad Univ, Ciudad De Mexico 04510, Mexico
de Dios Guzman-Hernandez, Juan:
Ctr Conjunto Invest Quim Sustentable UAEM UNAM, Car Toluca Atlacomulco Km 14-5, Toluca 50200, Estado De Mexic, Mexico
JANCIK, VOJTECH:
Univ Nacl Autonoma Mexico, Inst Quim, Ciudad Univ, Ciudad De Mexico 04510, Mexico
Ctr Conjunto Invest Quim Sustentable UAEM UNAM, Car Toluca Atlacomulco Km 14-5, Toluca 50200, Estado De Mexic, Mexico
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