Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 124, Issue 32, Pages 17450-17458Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.0c03139
Keywords
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Funding
- CREST from JST [JPMJCR15F2]
- Mikiya Science and Technology Foundation
- Institute for Fermentation, Osaka (IFO) [G-2019-3-001]
- Naohiko Fukuoka Memorial Foundation
- Yashima Environment Technology Foundation
- Tonen General Sekiyu Research/Development Encouragement AMP
- Scholarship Foundation
- Scientific Research on Innovative Area Soft Crystals: Science and Photofunctions of Easy-Responsive Systems with Flexibility and Higher-Ordering from the Ministry of Education, Culture, Sports, Science, and Technology, Japan [2903, 17H06369, 18H04499, 17H06373]
- Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan
- AIST Nanocharacterization Facility (ANCF) platform as a program of Nanotechnology Platform of the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan [JPMXP09A19AT0008, JPMXP09A19AT0035, JPMXP09A19AT0046]
- Grants-in-Aid for Scientific Research [18H04499, 17H06373, 17H06369] Funding Source: KAKEN
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In this paper, selective formation of noncentrosymmetric (Cc; alpha-crystal) and centrosymmetric (P2(1)/c; beta-crystal) 1,1,2,2-tetramethyl-1-(4-(N,N-dimethylamino)phenyl)-2-(2'-cyanophenyl)disilane (1) was reported and both crystals were characterized by single-crystal X-ray diffraction (XRD) analysis, indicating multiple CH-pi interactions created the crystal packing. The second harmonic generation (SHG) activity was attributed to the crystal packing and the orientation of dipole moment. Noncentrosymmetric crystal packing in a parallel manner exhibited SHG activity (intensity: 2.1 times vs urea). On the contrary, centrosymmetric structure in an antiparallel form showed no SHG activity (intensity: 0.0 times vs urea). As the calculated crystal energies of two polymorphs were very close to each other, the regulation of alpha- and beta-crystals is succeeded through supercooled liquid-to-crystal and crystal-to-crystal phase transitions, controlling the SHG activity. Powder XRD and solid-state C-13 NMR spectroscopy were applied for the qualitative analysis of alpha- or beta-polymorphs.
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