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Volumn 71, Issue 24, 2006, Pages 9165-9171

Dissolving metal reduction of acetylenes: A computational study

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; DISSOLUTION; MATHEMATICAL MODELS; POLARIZATION; SOLVENTS; STEREOCHEMISTRY;

EID: 33751584833     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo061583j     Document Type: Article
Times cited : (5)

References (55)
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    • note
    • The cis-trans designations of the disposition of R groups will be used throughout since there is no ambiguity in using such, and not all isomers to be considered are alkenes.
  • 4
    • 0003820790 scopus 로고    scopus 로고
    • Harcourt Academic Press: San Diego, CA
    • Brückner, R. Advanced Organic Chemistry; Harcourt Academic Press: San Diego, CA, 2002; p 636.
    • (2002) Advanced Organic Chemistry , pp. 636
    • Brückner, R.1
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    • 0003922518 scopus 로고    scopus 로고
    • University Science Books: Sausalito, CA
    • Sorrell, T. N. Organic Chemistry, 2nd ed.; University Science Books: Sausalito, CA, 2006; p 988.
    • (2006) Organic Chemistry, 2nd Ed. , pp. 988
    • Sorrell, T.N.1
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    • 33751561476 scopus 로고    scopus 로고
    • Personal communication, June 22
    • Carey, F. A. Personal communication, June 22, 2006. Professor Carey brought ref 10 to our attention.
    • (2006)
    • Carey, F.A.1
  • 19
    • 0003698548 scopus 로고
    • Janousek, B. K., Brauman, J. I., Bowers, M. T., Ed. Academic Press: New York
    • Janousek, B. K., Brauman, J. I., Bowers, M. T., Ed. Gas Phase Ion Chemistry; Academic Press: New York, 1979; Vol. 2, pp 53-86.
    • (1979) Gas Phase Ion Chemistry , vol.2 , pp. 53-86
  • 20
    • 33751585045 scopus 로고    scopus 로고
    • The National Institute of Standards and Technology (NIST) maintains the excellent Gas-Phase Ion Thermochemistry tutorial at http://webbook.nist.gov/ chemistry/ion/#A.
  • 25
    • 2542495781 scopus 로고    scopus 로고
    • Radicals
    • Moss, R. A., Platz, M. S., Maitland Jones, J., Eds.; Wiley-Interscience: Hoboken, NJ, Chapter 4
    • Newcomb, M. Radicals. In Reactive Intermediate Chemistry; Moss, R. A., Platz, M. S., Maitland Jones, J., Eds.; Wiley-Interscience: Hoboken, NJ, 2004; Chapter 4.
    • (2004) Reactive Intermediate Chemistry
    • Newcomb, M.1
  • 31
    • 33751563359 scopus 로고    scopus 로고
    • note
    • Standard notation is used throughout to report the level of various computations. For example, MP2/6-31G(d)//6-31G(d) means that a geometry optimization using a 6-31G(d) basis was carried out followed by a single-point energy computation using an MP2 level treatment with a 6-31G(d) basis.
  • 35
    • 0001369896 scopus 로고    scopus 로고
    • Quantum Mechanics/Molecular Mechanics (QM/MM)
    • Schleyer, P. v. R., Ed.; J. Wiley and Sons: New York
    • Tomasi, J.; Pomelli, C. S. Quantum Mechanics/Molecular Mechanics (QM/MM). In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Ed.; J. Wiley and Sons: New York, 1998; pp 2343-2350.
    • (1998) Encyclopedia of Computational Chemistry , pp. 2343-2350
    • Tomasi, J.1    Pomelli, C.S.2
  • 37
    • 33751557509 scopus 로고    scopus 로고
    • see
    • This value corresponds to the best estimate for liquid ammonia (239.8 K, -33.3°C); see http://www.asiinstr.com/technicalDielectric%20Constants.htm.
  • 51
    • 33751563197 scopus 로고    scopus 로고
    • note
    • acid gas phase values, the qualitative conclusions are deemed valid.
  • 52
    • 33751581776 scopus 로고    scopus 로고
    • July release
    • The National Institute of Standards and Technology (NIST) maintains the excellent Standard Reference Database at http://webbook.nist.gov/chemistry, July 2005 release.
    • (2005)
  • 54
    • 33751558477 scopus 로고    scopus 로고
    • note
    • In the gas phase, the "removal" of a proton is always endothermic because solvent effects cannot work their wonders. The greater the magnitude of a gas-phase acidity, the weaker the acid is.
  • 55
    • 33751576215 scopus 로고    scopus 로고
    • note
    • In several cases, the "core" species with ten explicit ammonia molecules has migrated to the surface during optimization. In addition, frequency analysis of some optimized runs gave quite small negative force constants (somewhat less correctly, small imaginary frequencies). Since such structures are then "plunged" into an ammonia solvent bath in the PCM analysis, the small negative force constants are not considered to be critical.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.