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Volumn 30, Issue 6, 2011, Pages 1374-1381

DFT study of Pd(PMe3)/NMe3-catalyzed butadiene telomerization of methanol

Author keywords

[No Author keywords available]

Indexed keywords

BASE EFFECT; CATALYTIC CYCLES; CHEMO-SELECTIVITY; CO CATALYSTS; DFT STUDY; HYDROGEN ELIMINATION; METHOXY; NUCLEOPHILIC ATTACK; OCTADIENE; TELOMERIZATION;

EID: 79952953145     PISSN: 02767333     EISSN: 15206041     Source Type: Journal    
DOI: 10.1021/om1008617     Document Type: Article
Times cited : (11)

References (49)
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    • (1995)
    • Hehre, W.J.1    Yu, J.2
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    • 79952983701 scopus 로고    scopus 로고
    • Book of abstracts, 211th ACS National Meeting, New Orleans, March 24-28, PMSE-216
    • Hehre, W. J.; Yu, J. Book of abstracts, 211th ACS National Meeting, New Orleans, March 24-28, 1996, PMSE-216.
    • (1996)
    • Hehre, W.J.1    Yu, J.2
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    • Book of abstracts, 212th ACS National Meeting, Orlando, August 25-29, COMP-220
    • Hehre, W. J.; Yu, J.; Adei, E. Book of abstracts, 212th ACS National Meeting, Orlando, August 25-29, 1996, COMP-220.
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    • Hehre, W.J.1    Yu, J.2    Adei, E.3
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    • Wavefunction, Inc.: Irvine, CA
    • Spartan'06; Wavefunction, Inc.: Irvine, CA; http://www.wavefun.com.
    • Spartan'06
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    • PQS version 2.4; Parallel Quantum Solutions: Fayetteville, AR, (the Baker optimizer is available separately from PQS upon request)
    • PQS version 2.4; Parallel Quantum Solutions: Fayetteville, AR, 2001, (the Baker optimizer is available separately from PQS upon request).
    • (2001)
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    • All Turbomole calculations were performed using the Turbomole functional "b3-lyp", which is close but not identical to the Gaussian "B3LYP" functional; it uses VWN(V) instead of VWN(III) for the correlation part of the functional
    • All Turbomole calculations were performed using the Turbomole functional "b3-lyp", which is close but not identical to the Gaussian "B3LYP" functional; it uses VWN(V) instead of VWN(III) for the correlation part of the functional
  • 37
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    • -1 to avoid artificial "blow-up" of the entropic correction for very low frequencies, for which the harmonic oscillator model is no longer appropriate
    • -1 to avoid artificial "blow-up" of the entropic correction for very low frequencies, for which the harmonic oscillator model is no longer appropriate.
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    • Tobish, S.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.