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Volumn 112, Issue 47, 2008, Pages 12097-12103

Generation and dissociation pathways of singly and doubly protonated bisguanidines in the gas phase

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; CHEMICAL REACTIONS; DISSOCIATION; ELECTROLYSIS; ELECTROSPRAY IONIZATION; GAS DYNAMICS; GASES; IONIZATION OF GASES; IONS;

EID: 57449115372     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp805897f     Document Type: Article
Times cited : (43)

References (49)
  • 20
    • 57449117290 scopus 로고    scopus 로고
    • Nibbering, N. M. M, Ed, Elsevier: Oxford, U.K
    • (b) McLuckey, S. A. In The Encyclopedia of Mass Spectrometry; Nibbering, N. M. M., Ed.; Elsevier: Oxford, U.K., 2005; Vol. 4, p 552. p. 552.
    • (2005) The Encyclopedia of Mass Spectrometry , vol.4
    • McLuckey, S.A.1
  • 28
    • 57449084888 scopus 로고    scopus 로고
    • Gaussian, Inc, Wallingford, CT
    • Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
    • (2004) Gaussian 03, revision , Issue.C.02
  • 41
    • 57449095637 scopus 로고    scopus 로고
    • A rough estimate of the role of Coulomb repulsion in the lowering of the second PA compared to the first can be obtained by determination of the average distance of the charge centers in the two bisguanidinium ions from the computed partial charges.13 For [1+2H]2, in which the charge is mostly concentrated on the guanidine-carbon atom with some contributions from the NH2 groups, the distance of the averaged charge centers amounts to r, 8.4 Å (compared to r, 7.53 Åof the two guanidine-carbon atoms, which results in a lowering of the PA by 1.70 eV only by the effect of Coulomb repulsion. In the case of compound [2+2H]2, in which the charge is mostly concentrated on the N-methyl groups, the distance of the averaged charge centers is larger r, 9.3 Åwhile r, 7.51 Å between the two guanidine-carbon atoms is almost identical to [1+2H]2, resulting in a lowered Coulomb repulsion
    • -1), but fails quantitatively because through-bond repulsion via polarization as well as resonance effects are entirely neglected in this simplistic electrostatic approach.
  • 46
    • 57449100248 scopus 로고    scopus 로고
    • For an elaborate discussion of the concept of ion/neutral complexes, their classification, and the difficulties to locate loosely bound intermediates computationally, see:, Nibbering, N. M. M, Ed, Elsevier, Oxford, U.K
    • For an elaborate discussion of the concept of ion/neutral complexes, their classification, and the difficulties to locate loosely bound intermediates computationally, see: Morton, T. H. In The Encyclopedia of Mass Spectrometry; Nibbering, N. M. M., Ed.; Elsevier, Oxford, U.K., 2005; Vol. 4, p 542.
    • (2005) The Encyclopedia of Mass Spectrometry , vol.4 , pp. 542
    • Morton, T.H.1
  • 47
    • 57449091087 scopus 로고    scopus 로고
    • Taken from: NIST Standard Reference Database Number 69; NIST: Gaithersburg, 2005, see: http://webbook.nist.gov/chemistry/.
    • Taken from: NIST Standard Reference Database Number 69; NIST: Gaithersburg, 2005, see: http://webbook.nist.gov/chemistry/.
  • 49
    • 57449118270 scopus 로고    scopus 로고
    • Unfortunately, the software of the LCQ does not allow the simultaneous mass-selection of two ions, but there are no principal restrictions to such an approach
    • Unfortunately, the software of the LCQ does not allow the simultaneous mass-selection of two ions, but there are no principal restrictions to such an approach.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.