Title:
METHOD FOR DESIGNING MOLECULE, PROGRAM, HOST MATERIAL, LUMINESCENT MOLECULE, AND ORGANIC LIGHT-EMITTING ELEMENT
Document Type and Number:
WIPO Patent Application WO/2019/093395
Kind Code:
A1
Abstract:
Molecular designing is carried out on the basis of the fact that, when the off−diagonal vibronic coupling constant with respect to a reference vibration mode α between a first electronic state n and a second electronic state m where the energy is lower than that in the first electronic state n in a molecule is defined as Vmn,α, a square sum V2 of Vmn,α which is represented by formula (1) and a non-radiative transition rate constant knr of the internal transition from the first electronic state n to the second electronic state m corelate with each other. As a result, the molecular designing can be carried out in such a manner that the non-radiative transition of the molecule is controlled accurately while reducing the cost for calculations. Ψn represents an electronic wave function at the first electronic state n, Ψm represents an electronic wave function at the second electronic state m, x represents a spatial coordinate or a spin coordinate of N electrons contained in the molecule, r represents a spatial coordinate of N electrons contained in the molecule, R represents a spatial coordinate of M cores contained in the molecule, H(r,R) represents a molecular hamiltonian, R0 represents a reference core position, and Qα represents a mass-weighted reference vibrational coordinate of the reference vibration mode α.
Inventors:
SATO TOHRU (JP)
ITO AKIHIRO (JP)
KAJI HIRONORI (JP)
SUZUKI KATSUAKI (JP)
UEBE MASASHI (JP)
ITO AKIHIRO (JP)
KAJI HIRONORI (JP)
SUZUKI KATSUAKI (JP)
UEBE MASASHI (JP)
Application Number:
PCT/JP2018/041412
Publication Date:
May 16, 2019
Filing Date:
November 07, 2018
Export Citation:
Assignee:
UNIV KYOTO (JP)
International Classes:
C07B61/00; C07D209/14; C09K11/06
Foreign References:
| CN102617525A | 2012-08-01 | |||
| CN104725296A | 2015-06-24 |
Other References:
MATSUMOTO, SHIO: "Fluorescent expression and vibronic interactions in tertiary aromatic amines", 2015 SOCIETY OF COMPUTER CHEMISTRY , JAPAN 2015 SPRING MEETING PROCEEDINGS, 2015
SATO, TORU: "Molecular design of carrier transport material based on shaking interaction density", CICSJ BULLETIN, vol. 27, no. 5, 2010, pages 131 - 135
WATANABE, NOBORU: "atomic collision keyword: vibronic interaction", SHOTOTSU: JOURNAL OF ATOMIC COLLISION RESEARCH, vol. 10, no. 6, 2013, pages 158
SATO, TOHRU ET AL., SCIENCE REPORTS, vol. 7, no. 4820, 6 July 2017 (2017-07-06), pages 1 - 9
SATO, TORU: "Molecular design of carrier transport material based on shaking interaction density", CICSJ BULLETIN, vol. 27, no. 5, 2010, pages 131 - 135
WATANABE, NOBORU: "atomic collision keyword: vibronic interaction", SHOTOTSU: JOURNAL OF ATOMIC COLLISION RESEARCH, vol. 10, no. 6, 2013, pages 158
SATO, TOHRU ET AL., SCIENCE REPORTS, vol. 7, no. 4820, 6 July 2017 (2017-07-06), pages 1 - 9
Attorney, Agent or Firm:
SIKS & CO. (JP)
Download PDF: