Density functional calculation of N - N barrier and analysis of vibrational spectra for nitrosoisocyanate and nitroisocyanate

H. M. Badawi; W. Förner

doi:10.1016/S0166-1280(00)00629-1

Density functional calculation of N - N barrier and analysis of vibrational spectra for nitrosoisocyanate and nitroisocyanate

H. M. Badawi^*
, W. Förner

^*Corresponding author for this work

King Fahd University of Petroleum & Minerals

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

14 Scopus citations

Abstract

The structural stability of nitrosoisocyanate O = C = N - NO and nitroisocyanate O = C = N - NO₂ were investigated using ab initio calculations. The calculations were carried out at DFT-B3LYP/6-311 + + G** level. From the calculation nitrosoisocyanate was predicted to exist predominantly in the trans conformation with high trans - cis rotational barrier. The rotational barrier of the NO group was calculated to be about 6 kcal/mol, while that of the NO₂ group to be of about 2 kcal/mol. The vibrational frequencies were computed, normal coordinate calculations were carried out and potential energy distributions were calculated for both molecules. A complete vibrational assignment was provided for the normal modes of the two molecules.

Original language	English
Pages (from-to)	203-212
Number of pages	10
Journal	Journal of Molecular Structure: THEOCHEM
Volume	536
Issue number	2-3
DOIs	https://doi.org/10.1016/S0166-1280(00)00629-1
State	Published - 23 Feb 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
Nitroisocyanate
Nitrosoisocyanate
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)00629-1

Cite this

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title = "Density functional calculation of N - N barrier and analysis of vibrational spectra for nitrosoisocyanate and nitroisocyanate",

abstract = "The structural stability of nitrosoisocyanate O = C = N - NO and nitroisocyanate O = C = N - NO2 were investigated using ab initio calculations. The calculations were carried out at DFT-B3LYP/6-311 + + G** level. From the calculation nitrosoisocyanate was predicted to exist predominantly in the trans conformation with high trans - cis rotational barrier. The rotational barrier of the NO group was calculated to be about 6 kcal/mol, while that of the NO2 group to be of about 2 kcal/mol. The vibrational frequencies were computed, normal coordinate calculations were carried out and potential energy distributions were calculated for both molecules. A complete vibrational assignment was provided for the normal modes of the two molecules.",

keywords = "Ab initio, Nitroisocyanate, Nitrosoisocyanate, 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. ",

year = "2001",

month = feb,

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doi = "10.1016/S0166-1280(00)00629-1",

language = "English",

volume = "536",

pages = "203--212",

journal = "Journal of Molecular Structure: THEOCHEM",

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TY - JOUR

T1 - Density functional calculation of N - N barrier and analysis of vibrational spectra for nitrosoisocyanate and nitroisocyanate

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 - 2001/2/23

Y1 - 2001/2/23

N2 - The structural stability of nitrosoisocyanate O = C = N - NO and nitroisocyanate O = C = N - NO2 were investigated using ab initio calculations. The calculations were carried out at DFT-B3LYP/6-311 + + G** level. From the calculation nitrosoisocyanate was predicted to exist predominantly in the trans conformation with high trans - cis rotational barrier. The rotational barrier of the NO group was calculated to be about 6 kcal/mol, while that of the NO2 group to be of about 2 kcal/mol. The vibrational frequencies were computed, normal coordinate calculations were carried out and potential energy distributions were calculated for both molecules. A complete vibrational assignment was provided for the normal modes of the two molecules.

AB - The structural stability of nitrosoisocyanate O = C = N - NO and nitroisocyanate O = C = N - NO2 were investigated using ab initio calculations. The calculations were carried out at DFT-B3LYP/6-311 + + G** level. From the calculation nitrosoisocyanate was predicted to exist predominantly in the trans conformation with high trans - cis rotational barrier. The rotational barrier of the NO group was calculated to be about 6 kcal/mol, while that of the NO2 group to be of about 2 kcal/mol. The vibrational frequencies were computed, normal coordinate calculations were carried out and potential energy distributions were calculated for both molecules. A complete vibrational assignment was provided for the normal modes of the two molecules.

KW - Ab initio

KW - Nitroisocyanate

KW - Nitrosoisocyanate

KW - Normal coordinate analyses

KW - Rotational barrier

KW - Vibrational assignment

UR - https://www.scopus.com/pages/publications/0035936985

U2 - 10.1016/S0166-1280(00)00629-1

DO - 10.1016/S0166-1280(00)00629-1

M3 - Article

AN - SCOPUS:0035936985

SN - 0166-1280

VL - 536

SP - 203

EP - 212

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 2-3

ER -

Density functional calculation of N - N barrier and analysis of vibrational spectra for nitrosoisocyanate and nitroisocyanate

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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