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Volumn 52, Issue 9, 2013, Pages 2495-2498

Weak Te,Te interactions through the looking glass of NMR spin-spin coupling

Author keywords

naphthalenes; quantum chemical computation; tellurium; through bond interactions; through space interactions

Indexed keywords

ELECTRONIC AND GEOMETRIC STRUCTURES; MULTICENTER BONDINGS; QUANTUM CHEMICAL COMPUTATIONS; SENSITIVE PROBE; SPIN-SPIN COUPLINGS; THROUGH-BOND INTERACTIONS; THROUGH-SPACE INTERACTION;

EID: 84874241979     PISSN: 14337851     EISSN: 15213773     Source Type: Journal    
DOI: 10.1002/anie.201205998     Document Type: Article
Times cited : (34)

References (32)
  • 1
    • 78650992103 scopus 로고    scopus 로고
    • P. Ball, Nature 2011, 469, 26.
    • (2011) Nature , vol.469 , pp. 26
    • Ball, P.1
  • 8
    • 33748226119 scopus 로고
    • references therein
    • Angew. Chem. Int. Ed. Engl. 1995, 34, 1881-1882, and references therein
    • (1995) Angew. Chem. Int. Ed. Engl. , vol.34 , pp. 1881-1882
  • 23
    • 0011083499 scopus 로고
    • In an analysis of a natural bond orbital (, A. E. Reed, F. L. A. Curtiss, F. Weinhold, Chem. Rev. 1988, 88, 899-926), this localized orbital has an even larger s-character of around 75 %.
    • (1988) Chem. Rev. , vol.88 , pp. 899-926
    • Reed, A.E.1    Curtiss, F.L.A.2    Weinhold, F.3
  • 25
    • 0035814343 scopus 로고    scopus 로고
    • S.J. Wilkens, W. M. Westler, J. L. Markley, F. Weinhold, J. Am. Chem. Soc. 2001, 123, 12026-12036) at the nonrelativistic BP level, where roughly half of the J coupling is indicated to come from the Lewis structure, the other half from delocalization. The Lewis and total NLMO contributions are dominated by the "sp" lone pairs, whereas the single largest delocalization contributions stem from the "sp-type" lp(Te)→σ*(TeC) interactions (ca. 400 Hz each).
    • (2001) J. Am. Chem. Soc. , vol.123 , pp. 12026-12036
    • Wilkens, S.J.1    Westler, W.M.2    Markley, J.L.3    Weinhold, F.4
  • 26
    • 77958048834 scopus 로고    scopus 로고
    • Wiley-VCH, Weinheim, for the critical point in N1 a, ρ and ρ values are 0.022 au and 0.033 au, respectively, that is, around 20 % and 100 %, respectively, of the corresponding values for the Te-C bonds; very similar values are obtained for N1
    • The Quantum Theory of Atoms in Molecules (Eds.:, C. F. Matta, R. J. Boyd,), Wiley-VCH, Weinheim, 2007; for the critical point in N1 a, ρ and ρ values are 0.022 au and 0.033 au, respectively, that is, around 20 % and 100 %, respectively, of the corresponding values for the Te-C bonds; very similar values are obtained for N1.
    • (2007) The Quantum Theory of Atoms in Molecules
    • Matta, C.F.1    Boyd, R.J.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.