期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 5, 期 15, 页码 2700-2704出版社
AMER CHEMICAL SOC
DOI: 10.1021/jz5012675
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资金
- Institute for Collaborative Biotechnologies through U.S. Army Research Office [W911NF-09-0001]
- U.S. Department of Energy
- Laboratory Directed Research and Development (LDRD) program at Los Alamos National Laboratory (LANL)
- U.S. Department of Energy [DE-AC52-06NA25396]
- Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]
Using ab initio calculations and classical molecular dynamics simulations coupled to complementary experimental characterization, four molecular semiconductors were investigated in vacuum, solution, and crystalline form. Independently, the molecules can be described as nearly isostructural, yet in crystalline form, two distinct crystal systems are observed with characteristic molecular geometries. The minor structural variations provide a platform to investigate the subtlety of simple substitutions, with particular focus on polymorphism and rotational isomerism. Resolved crystal structures offer an exact description of intermolecular ordering in the solid state. This enables evaluation of molecular binding energy in various crystallographic configurations to fully rationalize observed crystal packing on a basis of first-principle calculations of intermolecular interactions.
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