A theoretical study on electronic structures and spectroscopic properties of cyclopropane in ground and excited states

Xiaojing Wang; Seiichi Takami; Momoji Kubo; Akira Miyamoto

doi:10.1016/S0301-0104(02)00386-5

A theoretical study on electronic structures and spectroscopic properties of cyclopropane in ground and excited states

Xiaojing Wang, Seiichi Takami, Momoji Kubo, Akira Miyamoto

IMR - Materials Design Division

Tohoku University

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

10 Citations (Scopus)

Abstract

Electronic structures and spectroscopic properties of cyclopropane in ground and excited states were studied by the density functional theory. Cyclopropane in ground state showed a geometric structure of D_3h, while for the first excited states, the symmetry of optimum structure was C_2v that exhibited an elongated C-C bond and two shortened ones. Several split vibrational spectroscopic terms for the excited states were predicated on the basis of a comparison with those for ground states of lower symmetry. The extremely small CH₂ stretch frequency was closely related to the long C-C bond for the first excited states. The first optical absorption band of cyclopropane was indicated to be associated with the excitations from HOMO 3e′ orbitals to 4a′and 4e′ orbitals. The strong absorption bands were calculated as arising from the valence-shell transitions.

Original language	English
Pages (from-to)	7-14
Number of pages	8
Journal	Chemical Physics
Volume	279
Issue number	1
DOIs	https://doi.org/10.1016/S0301-0104(02)00386-5
Publication status	Published - 2002 May 15

Keywords

Cyclopropane
Density function theory
Electronic structure
Spectrum

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10.1016/S0301-0104(02)00386-5

Cite this

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abstract = "Electronic structures and spectroscopic properties of cyclopropane in ground and excited states were studied by the density functional theory. Cyclopropane in ground state showed a geometric structure of D3h, while for the first excited states, the symmetry of optimum structure was C2v that exhibited an elongated C-C bond and two shortened ones. Several split vibrational spectroscopic terms for the excited states were predicated on the basis of a comparison with those for ground states of lower symmetry. The extremely small CH2 stretch frequency was closely related to the long C-C bond for the first excited states. The first optical absorption band of cyclopropane was indicated to be associated with the excitations from HOMO 3e′ orbitals to 4a′and 4e′ orbitals. The strong absorption bands were calculated as arising from the valence-shell transitions.",

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T1 - A theoretical study on electronic structures and spectroscopic properties of cyclopropane in ground and excited states

AU - Wang, Xiaojing

AU - Takami, Seiichi

AU - Kubo, Momoji

AU - Miyamoto, Akira

PY - 2002/5/15

Y1 - 2002/5/15

N2 - Electronic structures and spectroscopic properties of cyclopropane in ground and excited states were studied by the density functional theory. Cyclopropane in ground state showed a geometric structure of D3h, while for the first excited states, the symmetry of optimum structure was C2v that exhibited an elongated C-C bond and two shortened ones. Several split vibrational spectroscopic terms for the excited states were predicated on the basis of a comparison with those for ground states of lower symmetry. The extremely small CH2 stretch frequency was closely related to the long C-C bond for the first excited states. The first optical absorption band of cyclopropane was indicated to be associated with the excitations from HOMO 3e′ orbitals to 4a′and 4e′ orbitals. The strong absorption bands were calculated as arising from the valence-shell transitions.

AB - Electronic structures and spectroscopic properties of cyclopropane in ground and excited states were studied by the density functional theory. Cyclopropane in ground state showed a geometric structure of D3h, while for the first excited states, the symmetry of optimum structure was C2v that exhibited an elongated C-C bond and two shortened ones. Several split vibrational spectroscopic terms for the excited states were predicated on the basis of a comparison with those for ground states of lower symmetry. The extremely small CH2 stretch frequency was closely related to the long C-C bond for the first excited states. The first optical absorption band of cyclopropane was indicated to be associated with the excitations from HOMO 3e′ orbitals to 4a′and 4e′ orbitals. The strong absorption bands were calculated as arising from the valence-shell transitions.

KW - Cyclopropane

KW - Density function theory

KW - Electronic structure

KW - Spectrum

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A theoretical study on electronic structures and spectroscopic properties of cyclopropane in ground and excited states

Abstract

Keywords

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