Structures and Energetics of NI 3  and N 2 I 4 | Zendy

Turan Isaac M. | Zendy; Ball David W. | Zendy

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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 .

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