Substituent effects on the trans/cis isomerization and stability of diazenes

Xuemei Pu; Ning-Bew Wong; Ge Zhou; Jiande Gu; Anmin Tian

doi:10.1016/j.cplett.2005.04.011

Substituent effects on the trans/cis isomerization and stability of diazenes

Xuemei Pu
, Ning-Bew Wong
, Ge Zhou
, Jiande Gu
, Anmin Tian

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

19 Citations (Scopus)

Abstract

The substituent effects on the trans/cis isomerization and the stability for the diazenes HN(1)N(2)R (R = H, F, OH, OCF₃, OCH₃, CN, CHO, NH₂, OH, CH₃) have been studied at the B3LYP, MP4 and G3 level of theories. The results indicate that the charge variation on nitrogen atoms can be characterized by Hammett substituent constant and the electronegativity of substituent. The variation of the isomerization barriers can be attribute to the substitution induced fluctuations of the atomic charge in the NN bond. The isodesmic reaction study suggests that the π-donating ability of substituents dominates the stability of the diazene derivatives. © 2005 Elsevier B.V. All rights reserved.

Original language	English
Pages (from-to)	101-106
Journal	Chemical Physics Letters
Volume	408
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2005.04.011
Publication status	Published - 7 Jun 2005

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Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

Funding

This work was supported by the Research Grants Council of Hong Kong (Project No. 9040979 CityU (102404)), the National Science Foundation of China (20373045) and Special Research Foundation of Doctoral Education of Chinese University (20020610024).

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title = "Substituent effects on the trans/cis isomerization and stability of diazenes",

abstract = "The substituent effects on the trans/cis isomerization and the stability for the diazenes HN(1)N(2)R (R = H, F, OH, OCF3, OCH3, CN, CHO, NH2, OH, CH3) have been studied at the B3LYP, MP4 and G3 level of theories. The results indicate that the charge variation on nitrogen atoms can be characterized by Hammett substituent constant and the electronegativity of substituent. The variation of the isomerization barriers can be attribute to the substitution induced fluctuations of the atomic charge in the NN bond. The isodesmic reaction study suggests that the π-donating ability of substituents dominates the stability of the diazene derivatives. {\textcopyright} 2005 Elsevier B.V. All rights reserved.",

author = "Xuemei Pu and Ning-Bew Wong and Ge Zhou and Jiande Gu and Anmin Tian",

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TY - JOUR

T1 - Substituent effects on the trans/cis isomerization and stability of diazenes

AU - Pu, Xuemei

AU - Wong, Ning-Bew

AU - Zhou, Ge

AU - Gu, Jiande

AU - Tian, Anmin

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

PY - 2005/6/7

Y1 - 2005/6/7

N2 - The substituent effects on the trans/cis isomerization and the stability for the diazenes HN(1)N(2)R (R = H, F, OH, OCF3, OCH3, CN, CHO, NH2, OH, CH3) have been studied at the B3LYP, MP4 and G3 level of theories. The results indicate that the charge variation on nitrogen atoms can be characterized by Hammett substituent constant and the electronegativity of substituent. The variation of the isomerization barriers can be attribute to the substitution induced fluctuations of the atomic charge in the NN bond. The isodesmic reaction study suggests that the π-donating ability of substituents dominates the stability of the diazene derivatives. © 2005 Elsevier B.V. All rights reserved.

AB - The substituent effects on the trans/cis isomerization and the stability for the diazenes HN(1)N(2)R (R = H, F, OH, OCF3, OCH3, CN, CHO, NH2, OH, CH3) have been studied at the B3LYP, MP4 and G3 level of theories. The results indicate that the charge variation on nitrogen atoms can be characterized by Hammett substituent constant and the electronegativity of substituent. The variation of the isomerization barriers can be attribute to the substitution induced fluctuations of the atomic charge in the NN bond. The isodesmic reaction study suggests that the π-donating ability of substituents dominates the stability of the diazene derivatives. © 2005 Elsevier B.V. All rights reserved.

UR - https://www.scopus.com/pages/publications/18844397362

UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-18844397362&origin=recordpage

U2 - 10.1016/j.cplett.2005.04.011

DO - 10.1016/j.cplett.2005.04.011

M3 - RGC 21 - Publication in refereed journal

SN - 0009-2614

VL - 408

SP - 101

EP - 106

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Substituent effects on the trans/cis isomerization and stability of diazenes

Abstract

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