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Article

Direct Observation of Molecular Orbitals Using Synchrotron X-ray Diffraction

1
Department of Applied Physics, Nagoya University, Nagoya 464-8603, Japan
2
Department of Chemistry, Nagoya University, Nagoya 464-8602, Japan
3
Graduate School of Science and Engineering, Ehime University, Matsuyama 790-8577, Japan
4
Research Unit for Development of Organic Superconductors, Ehime University, Matsuyama 790-8577, Japan
5
Geodynamics Research Center (GRC), Ehime University, Matsuyama 790-8577, Japan
6
Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Japan
*
Authors to whom correspondence should be addressed.
Crystals 2020, 10(11), 998; https://doi.org/10.3390/cryst10110998
Received: 15 October 2020 / Revised: 30 October 2020 / Accepted: 30 October 2020 / Published: 3 November 2020
(This article belongs to the Special Issue Organic Conductors)
The physical properties of molecular crystals are governed by the frontier orbitals of molecules. A molecular orbital, which is formed by superposing the atomic orbitals of constituent elements, has complicated degrees of freedom in the crystal because of the influence of electron correlation and crystal field. Therefore, in general, it is difficult to experimentally observe the whole picture of a frontier orbital. Here, we introduce a new method called “core differential Fourier synthesis” (CDFS) using synchrotron X-ray diffraction to observe the valence electron density in materials. By observing the valence electrons occupied in molecular orbitals, the orbital state can be directly determined in a real space. In this study, we applied the CDFS method to molecular materials such as diamond, C60 fullerene, (MV)I2, and (TMTTF)2X. Our results not only demonstrate the typical orbital states in some materials, but also provide a new method for studying intramolecular degrees of freedom. View Full-Text
Keywords: X-ray diffraction; single crystal; electron density; molecular orbital X-ray diffraction; single crystal; electron density; molecular orbital
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MDPI and ACS Style

Kitou, S.; Hosogi, Y.; Kitaura, R.; Naito, T.; Nakamura, T.; Sawa, H. Direct Observation of Molecular Orbitals Using Synchrotron X-ray Diffraction. Crystals 2020, 10, 998. https://doi.org/10.3390/cryst10110998

AMA Style

Kitou S, Hosogi Y, Kitaura R, Naito T, Nakamura T, Sawa H. Direct Observation of Molecular Orbitals Using Synchrotron X-ray Diffraction. Crystals. 2020; 10(11):998. https://doi.org/10.3390/cryst10110998

Chicago/Turabian Style

Kitou, Shunsuke, Yuto Hosogi, Ryo Kitaura, Toshio Naito, Toshikazu Nakamura, and Hiroshi Sawa. 2020. "Direct Observation of Molecular Orbitals Using Synchrotron X-ray Diffraction" Crystals 10, no. 11: 998. https://doi.org/10.3390/cryst10110998

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