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Volumn 37, Issue 13, 2004, Pages 5040-5046

Effects of chain substitution on the structures and properties of polyphosphinoborane

Author keywords

[No Author keywords available]

Indexed keywords

CHAIN SUBSTITUTION; DIPOLE MOMENT; DYNAMIC ELECTRON CORRELATION EFFECTS; EXCITATION ENERGIES; SIDE GROUP SUBSTITUTIONS; THREE DIMENSIONAL STRUCTURE;

EID: 3142603322     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma049336+     Document Type: Article
Times cited : (4)

References (23)
  • 11
    • 3142574094 scopus 로고    scopus 로고
    • note
    • In the dimer, there is only one chiral center. Nevertheless, using the appropriate starting geometries, one can mimic the iso- and syndiotactic configurations.
  • 12
    • 3142540107 scopus 로고    scopus 로고
    • note
    • These values are based on MP2/6-311G* calculations.
  • 13
    • 3142533885 scopus 로고    scopus 로고
    • note
    • These minima are referred to as HTT in the following for helical-trans-transoid.
  • 14
    • 3142529797 scopus 로고    scopus 로고
    • note
    • iBu-PPB chains with the HEL(A+) or HEL(B-) conformation could be obtained. Numerous procedures have been tested in order to optimize these compounds. However, in every case, the mnolecules go back to HEL(A-) or HEL(B+). Subsequently, no minimum in the potential energy surface corresponding to HEL(A+) and HEL-(B-) could be identified.
  • 15
    • 3142648338 scopus 로고    scopus 로고
    • note
    • The distances between the Ph groups are close to 3.5 Å and the rings are almost perfectly parallel (deviation is only ∼10°), which is the frame of a typical π-π interaction.
  • 16
    • 3142614492 scopus 로고    scopus 로고
    • note
    • However, as we consider dimers, this might be a chain-end effect.
  • 17
    • 3142612298 scopus 로고    scopus 로고
    • note
    • A striking exception is HTT(A) vs HTT(B) of Me-PPB.
  • 19
    • 3142644202 scopus 로고    scopus 로고
    • note
    • Based on MP2/6-31+G*//MP2/6-31G* calculations.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.