Journal
CRYSTAL GROWTH & DESIGN
Volume 16, Issue 9, Pages 5520-5524Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.cgd.6b00989
Keywords
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Funding
- MINECO of Spain [CTQ2014-57393-C2-1-P, CSD2010-00065]
- FEDER
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The MEPs of a variety of nitro compounds (R-NO2) suggest the existence of a pi-hole with a potential of up to +54 kcal/mol in 10 (R = CF3). Several of these nitro compounds were considered as partners for anions (F-, Cl-, NC-) and the electron rich molecules acetonitrile and dimethyl ether. In most cases a pi-hole complex was obtained with calculated binding energies of up to 20 kcal/mol with anions and 5 kcal/mol with the neural molecules. A thorough analysis of the CSD revealed that nitrate esters are highly directional pi-holes in the solid state, for at least sp(2) O atoms. This was further illustrated by highlighting several crystal structures where more than 0.2 angstrom van der Waals overlap was observed between the N atom of the nitrate ester and an electron rich atom like oxygen.
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