The structure of acetyl tetroxide intermediate: A theoretical study

Qian Shu Li; Yu Zhi Zhou; Shao Wen Zhang; Qiong Luo

doi:10.1016/j.theochem.2006.01.012

The structure of acetyl tetroxide intermediate: A theoretical study

Qian Shu Li^*
, Yu Zhi Zhou
, Shao Wen Zhang
, Qiong Luo

^*此作品的通讯作者

化学与化工学院

Beijing Institute of Technology
Beijing Institute of Education

科研成果: 期刊稿件 › 文章 › 同行评审

摘要

A theoretical study on the geometries and relative conformational energies of CH₃C(O)O₂ and CH₃C(O)O₄H at the B3LYP and MP2 levels of theory has been carried out. It is revealed that the structures of CH₃C(O)O₄H can be categorized into Z-conformations and E-conformations with respect to the carbonyl group. The lowest-energy conformer of CH₃C(O)O₄H is stabilized by an internal hydrogen bond. Also these conformations have considerable stabilization energy with respect to CH₃C(O)O₂+HO₂. Particularly, for most Z-conformations of CH₃C(O)O₄H, Δ G₂₉₈⁰ is negative relative to that of CH₃C(O)O₂+HO₂, indicating that these conformations are thermodynamically more stable than CH₃C(O)O₂+HO₂.

源语言	英语
页（从-至）	149-153
页数	5
期刊	Journal of Molecular Structure: THEOCHEM
卷	764
期	1-3
DOI	https://doi.org/10.1016/j.theochem.2006.01.012
出版状态	已出版 - 30 5月 2006

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10.1016/j.theochem.2006.01.012

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title = "The structure of acetyl tetroxide intermediate: A theoretical study",

abstract = "A theoretical study on the geometries and relative conformational energies of CH3C(O)O2 and CH3C(O)O4H at the B3LYP and MP2 levels of theory has been carried out. It is revealed that the structures of CH3C(O)O4H can be categorized into Z-conformations and E-conformations with respect to the carbonyl group. The lowest-energy conformer of CH3C(O)O4H is stabilized by an internal hydrogen bond. Also these conformations have considerable stabilization energy with respect to CH3C(O)O2+HO2. Particularly, for most Z-conformations of CH3C(O)O4H, Δ G2980 is negative relative to that of CH3C(O)O2+HO2, indicating that these conformations are thermodynamically more stable than CH3C(O)O2+HO2.",

keywords = "Acetyl tetroxide, DFT, Stability, Structure",

author = "Li, \{Qian Shu\} and Zhou, \{Yu Zhi\} and Zhang, \{Shao Wen\} and Qiong Luo",

year = "2006",

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day = "30",

doi = "10.1016/j.theochem.2006.01.012",

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TY - JOUR

T1 - The structure of acetyl tetroxide intermediate

T2 - A theoretical study

AU - Li, Qian Shu

AU - Zhou, Yu Zhi

AU - Zhang, Shao Wen

AU - Luo, Qiong

PY - 2006/5/30

Y1 - 2006/5/30

N2 - A theoretical study on the geometries and relative conformational energies of CH3C(O)O2 and CH3C(O)O4H at the B3LYP and MP2 levels of theory has been carried out. It is revealed that the structures of CH3C(O)O4H can be categorized into Z-conformations and E-conformations with respect to the carbonyl group. The lowest-energy conformer of CH3C(O)O4H is stabilized by an internal hydrogen bond. Also these conformations have considerable stabilization energy with respect to CH3C(O)O2+HO2. Particularly, for most Z-conformations of CH3C(O)O4H, Δ G2980 is negative relative to that of CH3C(O)O2+HO2, indicating that these conformations are thermodynamically more stable than CH3C(O)O2+HO2.

AB - A theoretical study on the geometries and relative conformational energies of CH3C(O)O2 and CH3C(O)O4H at the B3LYP and MP2 levels of theory has been carried out. It is revealed that the structures of CH3C(O)O4H can be categorized into Z-conformations and E-conformations with respect to the carbonyl group. The lowest-energy conformer of CH3C(O)O4H is stabilized by an internal hydrogen bond. Also these conformations have considerable stabilization energy with respect to CH3C(O)O2+HO2. Particularly, for most Z-conformations of CH3C(O)O4H, Δ G2980 is negative relative to that of CH3C(O)O2+HO2, indicating that these conformations are thermodynamically more stable than CH3C(O)O2+HO2.

KW - Acetyl tetroxide

KW - DFT

KW - Stability

KW - Structure

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M3 - Article

AN - SCOPUS:33745140133

SN - 0166-1280

VL - 764

SP - 149

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JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

The structure of acetyl tetroxide intermediate: A theoretical study

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