Ab Initio Studies of the Structures of Peroxides and Peroxy Radicals

Raymond A. Bair; William A. Goddard

doi:10.1021/ja00374a006

Ab Initio Studies of the Structures of Peroxides and Peroxy Radicals

Raymond A. Bair
, William A. Goddard

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

Abstract

Ab initio theoretical calculations of the equilibrium structures of CH₃OOCH₃, CH₃OOH, HOOH, CH₃OO·, and HOO· are compared. The wave functions are calculated by using generalized valence bond (GVB) and configuration interaction methods. It is found that CH₃OOCH₃ is trans (planar), while CH₃OOH and HOOH exhibit dihedral angles of 126° and 119°, respectively. The theoretically determined structures of HOOH and HOO· agree closely with the accepted experimental structures. For the remaining species, very few experimental structural parameters are available.

Original language	English
Pages (from-to)	2719-2724
Number of pages	6
Journal	Journal of the American Chemical Society
Volume	104
Issue number	10
DOIs	https://doi.org/10.1021/ja00374a006
Publication status	Published - 1 Jan 1982
Externally published	Yes

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title = "Ab Initio Studies of the Structures of Peroxides and Peroxy Radicals",

abstract = "Ab initio theoretical calculations of the equilibrium structures of CH3OOCH3, CH3OOH, HOOH, CH3OO·, and HOO· are compared. The wave functions are calculated by using generalized valence bond (GVB) and configuration interaction methods. It is found that CH3OOCH3 is trans (planar), while CH3OOH and HOOH exhibit dihedral angles of 126° and 119°, respectively. The theoretically determined structures of HOOH and HOO· agree closely with the accepted experimental structures. For the remaining species, very few experimental structural parameters are available.",

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year = "1982",

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AU - Goddard, William A.

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N2 - Ab initio theoretical calculations of the equilibrium structures of CH3OOCH3, CH3OOH, HOOH, CH3OO·, and HOO· are compared. The wave functions are calculated by using generalized valence bond (GVB) and configuration interaction methods. It is found that CH3OOCH3 is trans (planar), while CH3OOH and HOOH exhibit dihedral angles of 126° and 119°, respectively. The theoretically determined structures of HOOH and HOO· agree closely with the accepted experimental structures. For the remaining species, very few experimental structural parameters are available.

AB - Ab initio theoretical calculations of the equilibrium structures of CH3OOCH3, CH3OOH, HOOH, CH3OO·, and HOO· are compared. The wave functions are calculated by using generalized valence bond (GVB) and configuration interaction methods. It is found that CH3OOCH3 is trans (planar), while CH3OOH and HOOH exhibit dihedral angles of 126° and 119°, respectively. The theoretically determined structures of HOOH and HOO· agree closely with the accepted experimental structures. For the remaining species, very few experimental structural parameters are available.

UR - https://www.scopus.com/pages/publications/33845553149

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M3 - Article

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JF - Journal of the American Chemical Society

IS - 10

ER -

Ab Initio Studies of the Structures of Peroxides and Peroxy Radicals

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