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Structures and Energetics of NI 3 and N 2 I 4
Author(s) -
Turan Isaac M.,
Ball David W.
Publication year - 2019
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201900007
Subject(s) - energetics , decomposition , chemistry , cluster (spacecraft) , molecule , measure (data warehouse) , iodine , computational chemistry , thermodynamics , data mining , organic chemistry , physics , computer science , programming language
We have applied new methods for performing coupled‐cluster calculations to small molecules containing iodine atoms; specifically, NI 3 and N 2 I 4 . Because NI 3 is known to be very reactive, attempts to measure its thermodynamic properties have been challenging at best. To date, N 2 I 4 has not been isolated, and our results suggest that its isolation will be just as challenging. We find that the Δ H f (NI 3 )=+307.7 kJ mol −1 and Δ H f (N 2 I 4 )=+551.6 kJ mol −1 , confirming that they are unstable with respect to their decomposition products N 2 and I 2 .