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Volumn 108, Issue 3, 2004, Pages 500-506

Theoretical Study of Dehydrogenation Effects upon the First Hyperpolarizability of Polyphosphinoborane

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; DEHYDROGENATION; ELECTRON MOBILITY; FREQUENCIES; HARMONIC GENERATION; LIGHT POLARIZATION; MOLECULAR DYNAMICS; MOLECULAR WEIGHT; NONLINEAR OPTICS; POLYETHYLENES; REDUCTION; SYNTHESIS (CHEMICAL);

EID: 0942266518     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0364755     Document Type: Article
Times cited : (22)

References (55)
  • 23
    • 0942270564 scopus 로고    scopus 로고
    • note
    • This hydrogen removal leads to the formation of a three-dimensional cross-linked structure, not to conjugated systems.
  • 28
    • 0942270565 scopus 로고    scopus 로고
    • note
    • A geometry optimization of the PPB octamer carried out at the MP2/6-311G(d) level leads to a Δr in very good agreement with the MP2/ 6-31G(d) Δr: the difference is only 0.002 Å. This tends to show that 6-31G(d) is a suitable basis set for studying PPB.
  • 31
    • 0942270561 scopus 로고    scopus 로고
    • note
    • The usual convention for describing the computation method is used: the method for evaluating the β//scheme for optimizing the geometry.
  • 39
    • 0942292335 scopus 로고    scopus 로고
    • note
    • B(H2)-P(H3).
  • 41
    • 0942292336 scopus 로고    scopus 로고
    • note
    • ESP = 1.44.
  • 42
    • 0942292337 scopus 로고    scopus 로고
    • note
    • From MP2/6-31G(d)//MP2/6-31G(d) calculations performed on the TC conformers of PP.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.