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Volumn 118, Issue 17, 2003, Pages 7823-7836

High level theoretical study of the structure and rotational barriers of trans-stilbene

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; BENCHMARKING; CHEMICAL BONDS; EXTRAPOLATION; ISOMERS; MOLECULAR STRUCTURE; NUMERICAL ANALYSIS; OPTIMIZATION; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; RELATIVITY;

EID: 0038662671     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1563617     Document Type: Article
Times cited : (92)

References (105)
  • 6
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    • edited by K. B. Lipkowitz and D. B. Boyd (VCH, NY)
    • M. C. Zerner, in Reviews in Computational Chemistry, Vol. II edited by K. B. Lipkowitz and D. B. Boyd (VCH, NY, 1994).
    • (1994) Reviews in Computational Chemistry , vol.2
    • Zerner, M.C.1
  • 19
    • 0000454457 scopus 로고    scopus 로고
    • note
    • V. Molina, M. Merchán, and B. O. Roos, J. Phys. Chem. A 101, 3478 (1997); HF calculations presented in that work have been performed using a so-called VZP basis set, obtained as a valence contraction of Dunning's primitive set for carbon atoms with an additional set of 3D polarization functions and a double zeta contraction of the (4s) primitive set for hydrogen atoms.
    • (1997) J. Phys. Chem. A , vol.101 , pp. 3478
    • Molina, V.1    Merchán, M.2    Roos, B.O.3
  • 48
    • 0038553643 scopus 로고    scopus 로고
    • (University of Georgia, Athens, Georgia, USA); private communication
    • N. L. Allinger (University of Georgia, Athens, Georgia, USA); private communication.
    • Allinger, N.L.1
  • 53
    • 0005392774 scopus 로고
    • note
    • It has also been suggested [Professor N. L. Allinger (University of Georgia, Athens, Georgia, USA); private communication] that, rather than evaluating stretching and torsion force constants in conjugated segments from a HF (more specifically a π-SCF see R. D. Brown and M. L. Heffernan, Faraday Soc. 54, 757 (1958)
    • (1958) Faraday Soc. , vol.54 , pp. 757
    • Brown, R.D.1    Heffernan, M.L.2
  • 54
    • 84970544610 scopus 로고
    • R. D. Brown and N. L. Heffernen, Austral. J. Chem. 12, 319 (1959) determination of n-bond-orders, as is currently done with MM3 and MM4, resorting to a correlated (π-MP2
    • (1959) Austral. J. Chem. , vol.12 , pp. 319
    • Brown, R.D.1    Heffernen, N.L.2
  • 55
    • 0000821401 scopus 로고    scopus 로고
    • note
    • [see J. C. Tai and N. L. Allinger, J. Comput. Chem. 19, 475 (1998]) treatment of these bond orders and force constants would tend to raise the barriers to out-of-plane twistings of phenyl rings about single carbon-carbon bonds, and possibly therefore enforce the planarity of trans-stilbene at the MM4 level as well.
    • (1998) J. Comput. Chem. , vol.19 , pp. 475
    • Tai, J.C.1    Allinger, N.L.2
  • 72
    • 0038553644 scopus 로고    scopus 로고
    • note
    • -1, respectively.
  • 88
    • 0037877271 scopus 로고    scopus 로고
    • note
    • See EPAPS Document No. E-JCPSA6-118-301317 for the total energies derived from single point energy calculations on the PtS, NPtS, S1, S2 and cis-stilbene forms, as a function of the selected theoretical levels and basis sets. A direct link to this document may be found in the online article's HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. see the EPAPS homepage for more information.
  • 90
    • 0038553647 scopus 로고    scopus 로고
    • note
    • u) vibrational normal mode of trans-stilbene.
  • 101
    • 0041893687 scopus 로고    scopus 로고
    • Quantum mechanical prediction of thermochemical data
    • J. Cioslowski and A. Szarecka, Eds.; Chap. 2; Kluluwer Academic Publishers, Dordrecht, The Netherlands
    • J. M. L. Martin, and S. Parthiban, in Quantum Mechanical Prediction of Thermochemical Data, J. Cioslowski and A. Szarecka, Eds.; Understanding Chemical Reactivity Series, Vol. 22, Chap. 2, pp. 31-65; Kluluwer Academic Publishers, Dordrecht, The Netherlands, 2001.
    • (2001) Understanding Chemical Reactivity Series , vol.22 , pp. 31-65
    • Martin, J.M.L.1    Parthiban, S.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.