LUMO

• 最低空軌道

関

lowest unoccupied molecular orbital

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出典(authority):フリー百科事典『ウィキペディア（Wikipedia）』「2016/06/29 01:57:07」(JST)

wiki ja

[Wiki ja表示]

HOMO（ホモ、英: Highest Occupied Molecular Orbital）または最高被占軌道は電子に占有されている最もエネルギーの高い分子軌道で、LUMO（ルモ、英: Lowest Unoccupied Molecular Orbital）または最低空軌道は電子に占有されていない最もエネルギーの低い分子軌道である。合わせてフロンティア軌道と呼ばれることもある。HOMO と LUMO の間のエネルギー差は HOMO-LUMO エネルギーギャップと呼ばれる。

基本的に有機半導体においては、HOMO準位と真空準位のエネルギー差がイオン化エネルギー、LUMO準位と真空準位のエネルギー差が電子親和力となる。

有機半導体における「HOMOレベル」の対応関係は、無機半導体または量子ドットにおける「価電子バンド」の関係と同じである。伝導体と LUMO レベルとの間にも似た関係がある。

SOMO

SOMO（ソモ、英: Singly Occupied Molecular Orbital）または半占軌道はラジカル中の電子に半分占有されている分子軌道である。

出典

関連項目

• フロンティア軌道理論
• 配位子場理論
• ディールス・アルダー反応
• 電子配置
• クープマンズの定理
• 有機半導体

wiki en

[Wiki en表示]

Diagram of the HOMO and LUMO of a molecule. Each circle represents an electron in an orbital; when light of a high enough frequency is absorbed by an electron in the HOMO, it jumps to the LUMO.

HOMO and LUMO are acronyms for highest occupied molecular orbital and lowest unoccupied molecular orbital, respectively. The energy difference between the HOMO and LUMO is termed the HOMO–LUMO gap. HOMO and LUMO are sometimes referred to as frontier orbitals in Frontier molecular orbital theory. The difference in energy between these two frontier orbitals can be used to predict the strength and stability of transition metal complexes, as well as the colors they produce in solution.

Roughly, the HOMO level is to organic semiconductors what the valence band maximum is to inorganic semiconductors and quantum dots. The same analogy exists between the LUMO level and the conduction band minimum.

In organometallic chemistry, the size of the LUMO lobe can help predict where addition to pi ligands will occur.

SOMO

A SOMO is a singly occupied molecular orbital such as half-filled HOMO of a radical.

See also

• Frontier molecular orbital theory
• Diels–Alder reaction
• Electron configuration
• Koopmans' theorem
• Ligand
• Organic semiconductor

References

External links

• OrbiMol Molecular orbital database

English Journal

• Structures, molecular orbitals and UV-vis spectra investigations on Br2C6H4: A computational study.

• Wang TH, Hsu CS, Huang WL, Lo YH.SourceInstitute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan. Electronic address: tsanghsiu@gmail.com.
• Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.Spectrochim Acta A Mol Biomol Spectrosc.2013 Nov;115:866-75. doi: 10.1016/j.saa.2013.06.055. Epub 2013 Jun 26.
• The dibromobenzenes (1,2-, 1,3- and 1,4-Br2C6H4) have been studied by theoretical methods. The structures of these species are optimized and the structural characteristics are determined by density functional theory (DFT) and the second order Møller-Plesset perturbation theory (MP2) levels. The geo
• PMID 23892349

• Quantum chemical studies, vibrational analysis, molecular structure, first order hyper polarizability, NBO and HOMO-LUMO analysis of 3-hydroxybenzaldehyde and its cation.

• Muthu S, Prasath M.SourceDepartment of Physics, Sri Venkateshwara College of Engineering, Sriperumbudur, Tamil Nadu, India. Electronic address: muthu@svce.ac.in.
• Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.Spectrochim Acta A Mol Biomol Spectrosc.2013 Nov;115:789-99. doi: 10.1016/j.saa.2013.06.024. Epub 2013 Jun 29.
• FT-IR spectroscopy has been applied to investigate the potential nonlinear optical (NLO) material 3-hydroxybenzaldehyde (3HBA). The equilibrium geometry, Fukui function, harmonic vibrational frequencies, infrared intensities, and thermodynamic properties of 3HBA and its cation were calculated by HF/
• PMID 23892343

• Spectroscopic investigations, quantum chemical calculations, HOMO-LUMO and NBO/NLMO analysis of 4-pyridinecarbohydrazide.

• Gobinath E, John Xavier R.SourceDepartment of Physics, Jayaram College of Engineering and Technology, Tiruchirappalli 621 014, India.
• Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.Spectrochim Acta A Mol Biomol Spectrosc.2013 Nov;115:815-22. doi: 10.1016/j.saa.2013.06.116. Epub 2013 Jul 6.
• The FT-IR and FT-Raman spectra of 4-pyridinecarbohydrazide have been recorded. The complete vibrational assignment and analysis of the fundamental modes was carried out using the experimental data and quantum chemical studies. The observed vibrational data were compared with the wavenumbers derived
• PMID 23892123

Japanese Journal

• Real-space characterization of hydroxyphenyl porphyrin derivatives designed for single-molecule devices

• RSC Advances 5(96), 79152-79156, 2015-09-03
• NAID 120005678162

• Ring-fused porphyrins: extension of π-conjugation significantly affects the aromaticity and optical properties of the porphyrin π-systems and the Lewis acidity of the central metal ions

• Physical Chemistry Chemical Physics : PCCP 17(22), 15001-15011, 2015-06
• NAID 120005627734

• 低エネルギー逆光電子分光法による有機半導体の電子親和力の測定技術 (次世代太陽電池材料の光計測分析技術)

• 光学 = Japanese journal of optics : publication of the Optical Society of Japan 44(3), 98-104, 2015-03
• NAID 40020422372

Related Pictures

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★リンクテーブル★

リンク元	「最低空軌道」「lowest unoccupied molecular orbital」

「最低空軌道」

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英

lowest unoccupied molecular orbital、LUMO

「lowest unoccupied molecular orbital」

　　[★]

• 最低空軌道

関

LUMO