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Volumn 25, Issue 24, 2006, Pages 5709-5723

Formation of hydrogen bonds in complexes between dimethylcuprate(I) anion and methane, propane, or dimethyl ether. A theoretical study

Author keywords

[No Author keywords available]

Indexed keywords

METHANE; ORGANOMETALLICS; POTENTIAL ENERGY; PROPANE; QUANTUM THEORY;

EID: 33845243117     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om0604066     Document Type: Article
Times cited : (20)

References (189)
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    • and references therein
    • (b) Macchi, P.: Sironi, A. Coord. Chem. Rev. 2003, 238-239, 383-412, and references therein.
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    • Macchi, P.1    Sironi, A.2
  • 71
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    • note
    • G98 and G03 failed to give files of wave functions required for QTAIM analyses if the full QZVPP basis was used.
  • 72
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    • University of Nijmegen, The Netherlands
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  • 115
    • 33845251469 scopus 로고    scopus 로고
    • note
    • The second-order perturbation NBO analysis of MP2/II and MP/IV densities failed, as a bond orbital with an occupancy of -0.004 and -0.001 electron, respectively, was found in each of these cases.
  • 134
    • 33845266378 scopus 로고    scopus 로고
    • note
    • Strictly speaking, delocalization indices apply only to a molecule in which all molecular orbitals are doubly occupied. Therefore, the indices based on MP2 densities are not discussed here.
  • 136
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    • note
    • 16,55
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    • note
    • For the sake of clarity, the same picture for a hypothetical trifurcated hydrogen bond between C2′-H4 and the C(2)-methyl group is not shown here.
  • 168
    • 33845266625 scopus 로고    scopus 로고
    • note
    • This assumption is based on the analysis of reasons for the curving of bond paths described in the Appendix.
  • 170
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    • note
    • In line 2, only one of these interactions, namely, an interaction of the LP orbital of atom X with the A-B bond orbital, is demonstrated for simplicity.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.