Details

Autor(en) / Beteiligte

• Kaminsky, Werner
• Responte, Donald
• Daranciang, Dan
• Gallegos, Jose B
• Ngoc Tran, Bao-Chau
• Pham, Tram-Anh

Titel

Structure, morphology and optical properties of chiral N-(4-X-phenyl)-N-[1(S)-1-phenylethyl]thiourea, X= Cl, Br, and NO2

Ist Teil von

• Molecules (Basel, Switzerland), 2010-01, Vol.15 (1), p.554-569

Ort / Verlag

Switzerland: MDPI AG

Erscheinungsjahr

2010

Quelle

MEDLINE

Beschreibungen/Notizen

• Three new enantiopure aryl-thioureas have been synthesized, N-(4-X-phenyl)-N-[1(S)-1-phenylethyl]thiourea, X= Cl, Br, and NO2 (compounds 1-3, respectively). Large single crystals of up to 0.5 cm(3) were grown from methanol/ethanol solutions. Molecular structures were derived from X-ray diffraction studies and the crystal morphology was compared to calculations employing the Bravais-Friedel, Donnay-Harker model. Molecular packing was further studied with Hirshfeld surface calculations. Semi-empirical classical model calculations of refractive indices, optical rotation and the electro-optic effect were performed with OPTACT on the basis of experimentally determined refractive indices. Compound 3 (space group P 1 (No. 1)) was estimated to possess a large electro-optic coefficient r(333) of approximately 30 pm/V, whereas 1 and 2 (space Group P 2(1) (No. 4) exhibit much smaller effects.