Study of structural stability and vibrational spectra of nitroso and nitroketenes

H. M. Badawi; W. Förner

doi:10.1016/S0166-1280(00)00813-7

Study of structural stability and vibrational spectra of nitroso and nitroketenes

H. M. Badawi, W. Förner

King Fahd University of Petroleum & Minerals

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

13 Scopus citations

Abstract

The structural stability of nitrosoketene and nitroketene was investigated using ab initio calculations. The calculations were carried out at DFT-B3LYP/6-311++G** level. From the calculation the molecules were predicted to exist predominantly in the planar conformations. Nitrosoketene was predicted to exist predominantly in the trans conformation with high trans-cis rotational barrier. The rotational barrier of the NO group in nitrosoketene was calculated to be about 18 kcal/mol, while that of the NO₂ group in nitroketene to be about 10 kcal/mol. The vibrational frequencies were computed, normal coordinate calculations were carried out and potential energy distributions were calculated for both molecules.

Original language	English
Pages (from-to)	7-20
Number of pages	14
Journal	Journal of Molecular Structure: THEOCHEM
Volume	542
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(00)00813-7
State	Published - 15 Jun 2001

Bibliographical note

Funding Information:
The authors gratefully acknowledge the support of this work by King Fahd University of Petroleum and Minerals.

Keywords

Ab initio
Nitroketene
Nitrosoketene
Normal coordinate analyses
Rotational barrier
Vibrational assignment

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/S0166-1280(00)00813-7

Cite this

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title = "Study of structural stability and vibrational spectra of nitroso and nitroketenes",

abstract = "The structural stability of nitrosoketene and nitroketene was investigated using ab initio calculations. The calculations were carried out at DFT-B3LYP/6-311++G** level. From the calculation the molecules were predicted to exist predominantly in the planar conformations. Nitrosoketene was predicted to exist predominantly in the trans conformation with high trans-cis rotational barrier. The rotational barrier of the NO group in nitrosoketene was calculated to be about 18 kcal/mol, while that of the NO2 group in nitroketene to be about 10 kcal/mol. The vibrational frequencies were computed, normal coordinate calculations were carried out and potential energy distributions were calculated for both molecules.",

keywords = "Ab initio, Nitroketene, Nitrosoketene, Normal coordinate analyses, Rotational barrier, Vibrational assignment",

author = "Badawi, {H. M.} and W. F{\"o}rner",

note = "Funding Information: The authors gratefully acknowledge the support of this work by King Fahd University of Petroleum and Minerals. ",

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doi = "10.1016/S0166-1280(00)00813-7",

language = "English",

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T1 - Study of structural stability and vibrational spectra of nitroso and nitroketenes

AU - Badawi, H. M.

AU - Förner, W.

N1 - Funding Information: The authors gratefully acknowledge the support of this work by King Fahd University of Petroleum and Minerals.

PY - 2001/6/15

Y1 - 2001/6/15

N2 - The structural stability of nitrosoketene and nitroketene was investigated using ab initio calculations. The calculations were carried out at DFT-B3LYP/6-311++G** level. From the calculation the molecules were predicted to exist predominantly in the planar conformations. Nitrosoketene was predicted to exist predominantly in the trans conformation with high trans-cis rotational barrier. The rotational barrier of the NO group in nitrosoketene was calculated to be about 18 kcal/mol, while that of the NO2 group in nitroketene to be about 10 kcal/mol. The vibrational frequencies were computed, normal coordinate calculations were carried out and potential energy distributions were calculated for both molecules.

AB - The structural stability of nitrosoketene and nitroketene was investigated using ab initio calculations. The calculations were carried out at DFT-B3LYP/6-311++G** level. From the calculation the molecules were predicted to exist predominantly in the planar conformations. Nitrosoketene was predicted to exist predominantly in the trans conformation with high trans-cis rotational barrier. The rotational barrier of the NO group in nitrosoketene was calculated to be about 18 kcal/mol, while that of the NO2 group in nitroketene to be about 10 kcal/mol. The vibrational frequencies were computed, normal coordinate calculations were carried out and potential energy distributions were calculated for both molecules.

KW - Ab initio

KW - Nitroketene

KW - Nitrosoketene

KW - Normal coordinate analyses

KW - Rotational barrier

KW - Vibrational assignment

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U2 - 10.1016/S0166-1280(00)00813-7

DO - 10.1016/S0166-1280(00)00813-7

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VL - 542

SP - 7

EP - 20

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

Study of structural stability and vibrational spectra of nitroso and nitroketenes

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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