Vibrational spectra and analysis of acetohydrazide CH3-CO-NH-NH2

Hassan M. Badawi

doi:10.1016/j.saa.2006.07.042

Vibrational spectra and analysis of acetohydrazide CH₃-CO-NH-NH₂

Hassan M. Badawi^*

^*Corresponding author for this work

King Fahd University of Petroleum & Minerals

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

15 Scopus citations

Abstract

The structural stability of acetohydrazide CH₃-CO-NH-NH₂ was investigated by DFT-B3LYP and ab initio MP2 calculations with 6-311+G** basis set. The C-N rotational barrier in the molecule was calculated to be about 26 kcal/mol that suggested the planar sp² nature of the nitrogen atom of the central NH moiety. The N atom of the terminal NH₂ group was predicted to highly prefer the pyramidal sp³ structure with an inversion barrier of about 7-8 kcal/mol. The molecule was predicted to have a trans-syn (N-H bond is trans with respect to C{double bond, long}O bond and NH₂ moiety is syn to C-N bond) conformation as the lowest energy structure. The vibrational frequencies were computed at B3LYP level of theory and normal coordinate calculations were carried out for the trans-syn acetohydrazide. Complete vibrational assignments were made on the basis of normal coordinate analyses and experimental infrared and Raman data.

Original language	English
Pages (from-to)	592-597
Number of pages	6
Journal	Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume	67
Issue number	3-4
DOIs	https://doi.org/10.1016/j.saa.2006.07.042
State	Published - Jul 2007

Bibliographical note

Funding Information:
The author gratefully acknowledges the support of this work by King Fahd University of Petroleum and Minerals. The author also greatly appreciates the free access to infrared and Raman spectra provided by National Institute of Advanced Industrial Science and Technology (AIST), Japan through the web link: http://www.aist.go.jp/RIODB/SDBS .

Keywords

Ab initio MP2 and DFT-B3LYP calculations
Acetohydrazide
Vibrational spectra and assignments

ASJC Scopus subject areas

Analytical Chemistry
Atomic and Molecular Physics, and Optics
Instrumentation
Spectroscopy

Access to Document

10.1016/j.saa.2006.07.042

Cite this

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title = "Vibrational spectra and analysis of acetohydrazide CH3-CO-NH-NH2",

abstract = "The structural stability of acetohydrazide CH3-CO-NH-NH2 was investigated by DFT-B3LYP and ab initio MP2 calculations with 6-311+G** basis set. The C-N rotational barrier in the molecule was calculated to be about 26 kcal/mol that suggested the planar sp2 nature of the nitrogen atom of the central NH moiety. The N atom of the terminal NH2 group was predicted to highly prefer the pyramidal sp3 structure with an inversion barrier of about 7-8 kcal/mol. The molecule was predicted to have a trans-syn (N-H bond is trans with respect to C\{double bond, long\}O bond and NH2 moiety is syn to C-N bond) conformation as the lowest energy structure. The vibrational frequencies were computed at B3LYP level of theory and normal coordinate calculations were carried out for the trans-syn acetohydrazide. Complete vibrational assignments were made on the basis of normal coordinate analyses and experimental infrared and Raman data.",

keywords = "Ab initio MP2 and DFT-B3LYP calculations, Acetohydrazide, Vibrational spectra and assignments",

author = "Badawi, \{Hassan M.\}",

note = "Funding Information: The author gratefully acknowledges the support of this work by King Fahd University of Petroleum and Minerals. The author also greatly appreciates the free access to infrared and Raman spectra provided by National Institute of Advanced Industrial Science and Technology (AIST), Japan through the web link: http://www.aist.go.jp/RIODB/SDBS .",

year = "2007",

month = jul,

doi = "10.1016/j.saa.2006.07.042",

language = "English",

volume = "67",

pages = "592--597",

journal = "Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy",

issn = "1386-1425",

publisher = "Elsevier B.V.",

number = "3-4",

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T1 - Vibrational spectra and analysis of acetohydrazide CH3-CO-NH-NH2

AU - Badawi, Hassan M.

N1 - Funding Information: The author gratefully acknowledges the support of this work by King Fahd University of Petroleum and Minerals. The author also greatly appreciates the free access to infrared and Raman spectra provided by National Institute of Advanced Industrial Science and Technology (AIST), Japan through the web link: http://www.aist.go.jp/RIODB/SDBS .

PY - 2007/7

Y1 - 2007/7

N2 - The structural stability of acetohydrazide CH3-CO-NH-NH2 was investigated by DFT-B3LYP and ab initio MP2 calculations with 6-311+G** basis set. The C-N rotational barrier in the molecule was calculated to be about 26 kcal/mol that suggested the planar sp2 nature of the nitrogen atom of the central NH moiety. The N atom of the terminal NH2 group was predicted to highly prefer the pyramidal sp3 structure with an inversion barrier of about 7-8 kcal/mol. The molecule was predicted to have a trans-syn (N-H bond is trans with respect to C{double bond, long}O bond and NH2 moiety is syn to C-N bond) conformation as the lowest energy structure. The vibrational frequencies were computed at B3LYP level of theory and normal coordinate calculations were carried out for the trans-syn acetohydrazide. Complete vibrational assignments were made on the basis of normal coordinate analyses and experimental infrared and Raman data.

AB - The structural stability of acetohydrazide CH3-CO-NH-NH2 was investigated by DFT-B3LYP and ab initio MP2 calculations with 6-311+G** basis set. The C-N rotational barrier in the molecule was calculated to be about 26 kcal/mol that suggested the planar sp2 nature of the nitrogen atom of the central NH moiety. The N atom of the terminal NH2 group was predicted to highly prefer the pyramidal sp3 structure with an inversion barrier of about 7-8 kcal/mol. The molecule was predicted to have a trans-syn (N-H bond is trans with respect to C{double bond, long}O bond and NH2 moiety is syn to C-N bond) conformation as the lowest energy structure. The vibrational frequencies were computed at B3LYP level of theory and normal coordinate calculations were carried out for the trans-syn acetohydrazide. Complete vibrational assignments were made on the basis of normal coordinate analyses and experimental infrared and Raman data.

KW - Ab initio MP2 and DFT-B3LYP calculations

KW - Acetohydrazide

KW - Vibrational spectra and assignments

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