Vibrational spectra and potential energy distributions of normal modes of 3-nitroso- and 3-nitrocyclopropenes

Hassan M. Badawi; Ali A. El-Rayyes

doi:10.1016/S0166-1280(02)00104-5

Vibrational spectra and potential energy distributions of normal modes of 3-nitroso- and 3-nitrocyclopropenes

Hassan M. Badawi^*, Ali A. El-Rayyes

^*Corresponding author for this work

King Fahd University of Petroleum & Minerals

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

8 Scopus citations

Abstract

The structural stability of 3-nitrosocyclopropene c-C₃H₃-N=O and 3-nitrocyclopropene c-C₃H₃-NO₂ was investigated by density functional B3LYP and ab initio MP2 calculations using 6-311+G** basis set. From the calculation, 3-nitrosocyclo-propene was predicted to exist predominantly in the trans conformation (N=O bond is trans to the ring and eclipse α-hydrogen of the ring) with high trans-cis rotational barrier of about 8 kcal/mol. The NO₂ rotational barrier in 3-nitrocyclopropene was predicted from the symmetric potential scan to be of about 4.4 kcal/mol. The vibrational frequencies were computed at DFT- B3LYP/6-311+G** level for both molecules. Normal coordinate calculations were carried out and potential energy distributions were calculated for the two molecules.

Original language	English
Pages (from-to)	17-27
Number of pages	11
Journal	Journal of Molecular Structure: THEOCHEM
Volume	588
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(02)00104-5
State	Published - 26 Jul 2002

Bibliographical note

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

Keywords

3-Nitrocyclopropene
3-Nitrosocyclopropene
Ab initio
Rotational barrier
Vibrational frequencies and spectra

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/S0166-1280(02)00104-5

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@article{72dd6b3ed5204c6baccc041f418c1835,

title = "Vibrational spectra and potential energy distributions of normal modes of 3-nitroso- and 3-nitrocyclopropenes",

abstract = "The structural stability of 3-nitrosocyclopropene c-C3H3-N=O and 3-nitrocyclopropene c-C3H3-NO2 was investigated by density functional B3LYP and ab initio MP2 calculations using 6-311+G** basis set. From the calculation, 3-nitrosocyclo-propene was predicted to exist predominantly in the trans conformation (N=O bond is trans to the ring and eclipse α-hydrogen of the ring) with high trans-cis rotational barrier of about 8 kcal/mol. The NO2 rotational barrier in 3-nitrocyclopropene was predicted from the symmetric potential scan to be of about 4.4 kcal/mol. The vibrational frequencies were computed at DFT- B3LYP/6-311+G** level for both molecules. Normal coordinate calculations were carried out and potential energy distributions were calculated for the two molecules.",

keywords = "3-Nitrocyclopropene, 3-Nitrosocyclopropene, Ab initio, Rotational barrier, Vibrational frequencies and spectra",

author = "Badawi, \{Hassan M.\} and El-Rayyes, \{Ali A.\}",

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

year = "2002",

month = jul,

day = "26",

doi = "10.1016/S0166-1280(02)00104-5",

language = "English",

volume = "588",

pages = "17--27",

journal = "Journal of Molecular Structure: THEOCHEM",

issn = "0166-1280",

publisher = "Elsevier B.V.",

number = "1-3",

}

TY - JOUR

T1 - Vibrational spectra and potential energy distributions of normal modes of 3-nitroso- and 3-nitrocyclopropenes

AU - Badawi, Hassan M.

AU - El-Rayyes, Ali A.

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

PY - 2002/7/26

Y1 - 2002/7/26

N2 - The structural stability of 3-nitrosocyclopropene c-C3H3-N=O and 3-nitrocyclopropene c-C3H3-NO2 was investigated by density functional B3LYP and ab initio MP2 calculations using 6-311+G** basis set. From the calculation, 3-nitrosocyclo-propene was predicted to exist predominantly in the trans conformation (N=O bond is trans to the ring and eclipse α-hydrogen of the ring) with high trans-cis rotational barrier of about 8 kcal/mol. The NO2 rotational barrier in 3-nitrocyclopropene was predicted from the symmetric potential scan to be of about 4.4 kcal/mol. The vibrational frequencies were computed at DFT- B3LYP/6-311+G** level for both molecules. Normal coordinate calculations were carried out and potential energy distributions were calculated for the two molecules.

AB - The structural stability of 3-nitrosocyclopropene c-C3H3-N=O and 3-nitrocyclopropene c-C3H3-NO2 was investigated by density functional B3LYP and ab initio MP2 calculations using 6-311+G** basis set. From the calculation, 3-nitrosocyclo-propene was predicted to exist predominantly in the trans conformation (N=O bond is trans to the ring and eclipse α-hydrogen of the ring) with high trans-cis rotational barrier of about 8 kcal/mol. The NO2 rotational barrier in 3-nitrocyclopropene was predicted from the symmetric potential scan to be of about 4.4 kcal/mol. The vibrational frequencies were computed at DFT- B3LYP/6-311+G** level for both molecules. Normal coordinate calculations were carried out and potential energy distributions were calculated for the two molecules.

KW - 3-Nitrocyclopropene

KW - 3-Nitrosocyclopropene

KW - Ab initio

KW - Rotational barrier

KW - Vibrational frequencies and spectra

UR - https://www.scopus.com/pages/publications/0037178481

U2 - 10.1016/S0166-1280(02)00104-5

DO - 10.1016/S0166-1280(02)00104-5

M3 - Article

AN - SCOPUS:0037178481

SN - 0166-1280

VL - 588

SP - 17

EP - 27

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

Vibrational spectra and potential energy distributions of normal modes of 3-nitroso- and 3-nitrocyclopropenes

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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