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Volumn 111, Issue 26, 2007, Pages 7481-7487

Helical packing of discotic hexaphenyl hexa-peri-hexabenzocoronenes: Theory and experiment

Author keywords

[No Author keywords available]

Indexed keywords

DERIVATIVES; DICHROISM; HIGH TEMPERATURE OPERATIONS; MOLECULAR STRUCTURE; SUBSTITUTION REACTIONS; X RAY DIFFRACTION ANALYSIS;

EID: 34547477780     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp071167i     Document Type: Article
Times cited : (71)

References (78)
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    • Ph.D. Thesis, Universität Mainz
    • Fischbach, I. Ph.D. Thesis, Universität Mainz, 2003.
    • (2003)
    • Fischbach, I.1
  • 61
    • 84906396224 scopus 로고    scopus 로고
    • Calculations have been performed at the density-functional theory (DFT) level (for a review, see: Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989) within the resolution-of-identiy (RI) approximation
    • Calculations have been performed at the density-functional theory (DFT) level (for a review, see: Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989) within the resolution-of-identiy (RI) approximation
  • 63
    • 84906367548 scopus 로고    scopus 로고
    • using the BP86 functional and a polarized split-valence (SVP) basis (Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571). The quantum chemical program package TURBOMOLE (Ahlrichs, R., et al. Universität Karlsruhe, Karlsruhe; for details see http://www.turbomole.com) has been used for these calculations.
    • using the BP86 functional and a polarized split-valence (SVP) basis (Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571). The quantum chemical program package TURBOMOLE (Ahlrichs, R., et al. Universität Karlsruhe, Karlsruhe; for details see http://www.turbomole.com) has been used for these calculations.
  • 64
    • 0000719180 scopus 로고
    • Calculations have been carried out at the density-functional theory (DFT level) using gauge-including atomic orbitais (GIAOs, see London, F
    • Calculations have been carried out at the density-functional theory (DFT level) using gauge-including atomic orbitais (GIAOs, see London, F. J. Phys. Radium 1937, 8, 397;
    • (1937) J. Phys. Radium , vol.8 , pp. 397
  • 65
    • 11744305193 scopus 로고
    • in order to ensure gauge-origin independence of the results. The calculations have been performed using a recently developed linear-scaling code
    • Wolinksi, K.; Hinton, J. F.; Pulay, P. J. Am. Chem. Soc. 1990, 112, 8251) in order to ensure gauge-origin independence of the results. The calculations have been performed using a recently developed linear-scaling code
    • (1990) J. Am. Chem. Soc , vol.112 , pp. 8251
    • Wolinksi, K.1    Hinton, J.F.2    Pulay, P.3
  • 66
    • 4544336200 scopus 로고    scopus 로고
    • Ochsenfeld, C, Kussmann, J, Koziol, F. Angew. Chem, Int. Ed. 2004, 43, 4485) which is part of the release 3.0 of the Q-Chem program package (for a detailed description, see using the BP86VWN
    • (Ochsenfeld, C.; Kussmann, J.; Koziol, F. Angew. Chem., Int. Ed. 2004, 43, 4485) which is part of the release 3.0 of the Q-Chem program package (for a detailed description, see http://www.qchem.com) using the BP86(VWN)
  • 70
    • 84906367549 scopus 로고    scopus 로고
    • (Erratum), 34, 7406.
    • (Erratum), 34, 7406.
  • 72
    • 84906381955 scopus 로고    scopus 로고
    • Vosko, S. H.; WiIk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200. and a 6-31G* basis
    • Vosko, S. H.; WiIk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.) and a 6-31G* basis


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.