Structures and Energetics of NIsub3/sub and Nsub2/subIsub4/sub

Isaac M. Turan

Structures and Energetics of NIsub3/sub and Nsub2/subIsub4/sub

Isaac M. Turan

Cleveland State University

Research output: Contribution to journal › Article › peer-review

Abstract

We have applied new methods for performing coupled&hyphen;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 .

Original language	American English
Journal	ChemPhysChem
Volume	20
State	Published - Mar 19 2019
Externally published	Yes

Keywords

computational chemistry; coupled cluster calculations; NI3; N2I4; thermodynamics

Disciplines

Chemistry
Physical Chemistry

Access to Document

https://onlinelibrary.wiley.com/doi/full/10.1002/cphc.201900007

Cite this

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title = "Structures and Energetics of NIsub3/sub and Nsub2/subIsub4/sub",

abstract = " We have applied new methods for performing coupled\&hyphen;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 .",

keywords = "computational chemistry; coupled cluster calculations; NI3; N2I4; thermodynamics",

author = "Turan, \{Isaac M.\}",

year = "2019",

month = mar,

day = "19",

language = "American English",

volume = "20",

journal = "ChemPhysChem",

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TY - JOUR

T1 - Structures and Energetics of NIsub3/sub and Nsub2/subIsub4/sub

AU - Turan, Isaac M.

PY - 2019/3/19

Y1 - 2019/3/19

N2 - We have applied new methods for performing coupled&hyphen;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 .

AB - We have applied new methods for performing coupled&hyphen;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 .

KW - computational chemistry; coupled cluster calculations; NI3; N2I4; thermodynamics

UR - https://engagedscholarship.csuohio.edu/scichem_facpub/498

UR - https://onlinelibrary.wiley.com/doi/full/10.1002/cphc.201900007

M3 - Article

VL - 20

JO - ChemPhysChem

JF - ChemPhysChem

ER -

Structures and Energetics of NIsub3/sub and Nsub2/subIsub4/sub

Abstract

Keywords

Disciplines

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