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Volumn 10, Issue 10, 2010, Pages 4607-4621

π-π interactions and solid state packing trends of polycyclic aromatic bowls in the indenocorannulene family: Predicting potentially useful bulk properties

Author keywords

[No Author keywords available]

Indexed keywords

ARYLATIONS; BULK PROPERTIES; CARBON RICH; CORANNULENE; CRYSTAL STRUCTURE VARIATION; CRYSTALLINE SOLIDS; CRYSTALLINE STRUCTURE; DFT CALCULATION; INTERMOLECULAR INTERACTIONS; MICROWAVE-ASSISTED; NEW MATERIAL; POLYAROMATIC HYDROCARBONS; POLYCYCLIC AROMATICS; SECONDARY INTERACTIONS; SINGLE CRYSTAL X-RAY DIFFRACTION; SOLID-STATE CRYSTALS; SOLID-STATE STRUCTURES;

EID: 77957717851     PISSN: 15287483     EISSN: 15287505     Source Type: Journal    
DOI: 10.1021/cg100898g     Document Type: Conference Paper
Times cited : (75)

References (64)
  • 56
    • 77957717606 scopus 로고    scopus 로고
    • Defined as the distance between the most pyramidalized carbon atom of the central 5-membered ring (bottom) and a mean plane determined by the three highest carbon atoms on the rim of a buckybowl (top)
    • Defined as the distance between the most pyramidalized carbon atom of the central 5-membered ring (bottom) and a mean plane determined by the three highest carbon atoms on the rim of a buckybowl (top).
  • 57
    • 77957713666 scopus 로고    scopus 로고
    • note
    • Full geometry optimizations for nonplanar polyaromatic systems were performed at the density functional theory level using the hybrid Perdew-Burke-Ernzerhof parameter-free exchange-correlation functional (PBE0) with the 6-31G(d) basis sets for all atoms. Dipole moments were calculated after the single-point calculations were performed with the extended 6-311G(d,p) basis sets for all atoms. All calculations were carried out in the frame of the PC GAMESS program suite (v.7.1.9, http://classic.chem.msu.su/gran/gamess/index. html).
  • 58
    • 77957710131 scopus 로고    scopus 로고
    • The volume per C atom corresponds to the volume of the unit cell divided by the number of C atoms in it
    • The volume per C atom corresponds to the volume of the unit cell divided by the number of C atoms in it.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.