TY - JOUR
T1 - Synthesis, structure and physical properties of (Trans-ttf-py2)1.5(pf6)·etoh
T2 - A molecular conductor with weak ch···n hydrogen bondings
AU - Koyama, Shohei
AU - Kawai, Morio
AU - Takaishi, Shinya
AU - Yamashita, Masahiro
AU - Hoshino, Norihisa
AU - Akutagawa, Tomoyuki
AU - Kanno, Manabu
AU - Iguchi, Hiroaki
N1 - Funding Information:
Funding: This work was partly supported by JSPS KAKENHI Grant Numbers JP18H04498 (H.I.) for “Soft Crystals”, JP18K14233 (H.I.), JP19H05631 (H.I., S.T. and M.Y.) and JP20J22404 (S.K.), by the Toyota Riken Scholar Program (H.I.) and by the Kato Foundation for Promotion of Science KJ-2916 (H.I.).
Publisher Copyright:
© 2020 by the authors. Licensee MDPI, Basel, Switzerland.
PY - 2020/12
Y1 - 2020/12
N2 - The studies of crystal structures with hydrogen bonds have been actively pursued because of their moderate stabilization energy for constructing unique structures. In this study, we synthesized a molecular conductor based on 2,6-bis(4-pyridyl)-1,4,5,8-tetrathiafulvalene (trans-TTF-py2). Two pyridyl groups were introduced into the TTF skeleton toward the structural exploration in TTF-based molecular conductors involved by hydrogen bonds. In the obtained molecular conductor, (trans-TTF-py2)1.5(PF6)·EtOH, short contacts between the pyridyl group and the hydrogen atom of the TTF skeleton were observed, indicating that hydrogen bonding interactions were introduced in the crystal structure. Spectroscopic measurements and conductivity measurement revealed semiconducting behavior derived from π-stacked trans-TTF-py2 radical in the crystal structure. Finally, these results are discussed with the quantified hydrogen bonding stabilization energy, and the band calculation of the crystal obtained from density functional theory calculation.
AB - The studies of crystal structures with hydrogen bonds have been actively pursued because of their moderate stabilization energy for constructing unique structures. In this study, we synthesized a molecular conductor based on 2,6-bis(4-pyridyl)-1,4,5,8-tetrathiafulvalene (trans-TTF-py2). Two pyridyl groups were introduced into the TTF skeleton toward the structural exploration in TTF-based molecular conductors involved by hydrogen bonds. In the obtained molecular conductor, (trans-TTF-py2)1.5(PF6)·EtOH, short contacts between the pyridyl group and the hydrogen atom of the TTF skeleton were observed, indicating that hydrogen bonding interactions were introduced in the crystal structure. Spectroscopic measurements and conductivity measurement revealed semiconducting behavior derived from π-stacked trans-TTF-py2 radical in the crystal structure. Finally, these results are discussed with the quantified hydrogen bonding stabilization energy, and the band calculation of the crystal obtained from density functional theory calculation.
KW - Hydrogen bonding
KW - Molecular conductor
KW - Tetrathiafulvalene
UR - http://www.scopus.com/inward/record.url?scp=85096678836&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85096678836&partnerID=8YFLogxK
U2 - 10.3390/cryst10121081
DO - 10.3390/cryst10121081
M3 - Article
AN - SCOPUS:85096678836
SN - 2073-4352
VL - 10
SP - 1
EP - 11
JO - Crystals
JF - Crystals
IS - 12
M1 - 1081
ER -