title: Face-to-Face Packing of 2,3,9,10-Tetrasubstituted Pentacene Derivatives Revealed through a Solid State [4 + 4] Thermal Cycloaddition and Molecular Dynamic Simulation.
abstract: 2,3,9,10-Substituted pentacene tetraesters and pentacene diester-dinitriles were synthesized. These pentacene derivatives underwent an unusual solid state [4 + 4] thermal dimerization with good efficiency and complete stereoselectivity. This observation indicates this series of pentacene derivatives adopt π-π stacking geometry with large mutual overlap in solid state. This notion was confirmed by molecualr dynamic simulation.
authors.affiliation: Institute of Chemistry, Academia Sinica , Academia Road, Section 2, No. 128, Taipei, Taiwan, Republic of China.
authors.forename: Bikash
authors.initials: B
authors.lastname: Pal
authors.affiliation: Institute of Chemistry, Academia Sinica , Academia Road, Section 2, No. 128, Taipei, Taiwan, Republic of China.
authors.forename: Bo-Chao
authors.initials: BC
authors.lastname: Lin
authors.affiliation: Institute of Chemistry, Academia Sinica , Academia Road, Section 2, No. 128, Taipei, Taiwan, Republic of China.
authors.forename: Mark Vincent Carreon
authors.initials: MV
authors.lastname: Dela Cerna
authors.affiliation: Institute of Chemistry, Academia Sinica , Academia Road, Section 2, No. 128, Taipei, Taiwan, Republic of China.
authors.forename: Chao-Ping
authors.initials: CP
authors.lastname: Hsu
authors.affiliation: Institute of Chemistry, Academia Sinica , Academia Road, Section 2, No. 128, Taipei, Taiwan, Republic of China.
authors.forename: Chih-Hsiu
authors.initials: CH
authors.lastname: Lin