On the structure and the antisymmetric ν3 IR mode of covalent azide group

Mark Rozenberg; Francoise Tibika-Apfelbaum

doi:https://doi.org/10.1016/j.molstruc.2012.10.056

On the structure and the antisymmetric ν₃ IR mode of covalent azide group

Mark Rozenberg, Francoise Tibika-Apfelbaum

Institute of Chemistry

The Hebrew University of Jerusalem

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

Abstract

A new correlation ν₃ = 1997 + 1.17 × 10³ Δr between the stretching mode ν₃ of the IR band frequency and the bond length asymmetry expressed as Δr ≡ r(N _α - N_β) - r(N_β - N _γ) is established in molecular azides RN _αN_βN_γ with the correlation coefficient R = 0.972. The database represents recent spectral and structural information for more than fifty organic molecules and inorganic metal complexes. Because the absolute term practically coincides with the ν₃ frequency value for the free azide group, this correlation shows that the blue shift Δν₃ (in cm^-1) of the ν₃ from the free azide value varies in direct proportion with the N₃ group asymmetry Δr (in Å) (Δν₃ = 1.17 × 10 ³ Δr) at formation of different azide structures.

Original language	English
Pages (from-to)	267-270
Number of pages	4
Journal	Journal of Molecular Structure
Volume	1035
DOIs	https://doi.org/10.1016/j.molstruc.2012.10.056
State	Published - 13 Mar 2013

Keywords

Azides
Bond energy
Force constant
Infrared

All Science Journal Classification (ASJC) codes

Analytical Chemistry
Spectroscopy
Organic Chemistry
Inorganic Chemistry

Access to Document

https://doi.org/10.1016/j.molstruc.2012.10.056

Cite this

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title = "On the structure and the antisymmetric ν3 IR mode of covalent azide group",

abstract = "A new correlation ν3 = 1997 + 1.17 × 103 Δr between the stretching mode ν3 of the IR band frequency and the bond length asymmetry expressed as Δr ≡ r(N α - Nβ) - r(Nβ - N γ) is established in molecular azides RN αNβNγ with the correlation coefficient R = 0.972. The database represents recent spectral and structural information for more than fifty organic molecules and inorganic metal complexes. Because the absolute term practically coincides with the ν3 frequency value for the free azide group, this correlation shows that the blue shift Δν3 (in cm-1) of the ν3 from the free azide value varies in direct proportion with the N3 group asymmetry Δr (in {\AA}) (Δν3 = 1.17 × 10 3 Δr) at formation of different azide structures.",

keywords = "Azides, Bond energy, Force constant, Infrared",

author = "Mark Rozenberg and Francoise Tibika-Apfelbaum",

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doi = "https://doi.org/10.1016/j.molstruc.2012.10.056",

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TY - JOUR

T1 - On the structure and the antisymmetric ν3 IR mode of covalent azide group

AU - Rozenberg, Mark

AU - Tibika-Apfelbaum, Francoise

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N2 - A new correlation ν3 = 1997 + 1.17 × 103 Δr between the stretching mode ν3 of the IR band frequency and the bond length asymmetry expressed as Δr ≡ r(N α - Nβ) - r(Nβ - N γ) is established in molecular azides RN αNβNγ with the correlation coefficient R = 0.972. The database represents recent spectral and structural information for more than fifty organic molecules and inorganic metal complexes. Because the absolute term practically coincides with the ν3 frequency value for the free azide group, this correlation shows that the blue shift Δν3 (in cm-1) of the ν3 from the free azide value varies in direct proportion with the N3 group asymmetry Δr (in Å) (Δν3 = 1.17 × 10 3 Δr) at formation of different azide structures.

AB - A new correlation ν3 = 1997 + 1.17 × 103 Δr between the stretching mode ν3 of the IR band frequency and the bond length asymmetry expressed as Δr ≡ r(N α - Nβ) - r(Nβ - N γ) is established in molecular azides RN αNβNγ with the correlation coefficient R = 0.972. The database represents recent spectral and structural information for more than fifty organic molecules and inorganic metal complexes. Because the absolute term practically coincides with the ν3 frequency value for the free azide group, this correlation shows that the blue shift Δν3 (in cm-1) of the ν3 from the free azide value varies in direct proportion with the N3 group asymmetry Δr (in Å) (Δν3 = 1.17 × 10 3 Δr) at formation of different azide structures.

KW - Azides

KW - Bond energy

KW - Force constant

KW - Infrared

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DO - https://doi.org/10.1016/j.molstruc.2012.10.056

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