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Volumn 42, Issue 18, 2003, Pages 2057-2059

Infrared fingerprint of protonated benzene in the gas phase

Author keywords

Cations; IR spectroscopy; Photodissociation; Reactive intermediates; Structure elucidation

Indexed keywords

DISSOCIATION; ELECTRON TRANSITIONS; FREE ELECTRON LASERS; INFRARED RADIATION; IONS; MOLECULAR STRUCTURE; MULTIPHOTON PROCESSES; PROTONS;

EID: 0038249080     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200250708     Document Type: Article
Times cited : (92)

References (39)
  • 12
    • 33644852606 scopus 로고    scopus 로고
    • Proton affinity evaluation
    • (Eds.: Linstrom, P.J., W.G. Mallard), National Institute of Standards and Technology, Gaithersburg MD, NIST Standard Reference Database Number 69
    • b) "Proton Affinity Evaluation": E. P. Hunter, S. G. Lias in NIST Chemistry WebBook (Eds.: P. J. Linstrom, W. G. Mallard), National Institute of Standards and Technology, Gaithersburg, MD, 2001, NIST Standard Reference Database Number 69 (http://webbook.nist.gov).
    • (2001) NIST Chemistry WebBook
    • Hunter, E.P.1    Lias, S.G.2
  • 18
  • 19
    • 0037020425 scopus 로고    scopus 로고
    • N. Solcà, O. Dopfer, Angew. Chem. 2002, 114, 3781; Angew. Chem. Int. Ed. 2002, 41, 3628.
    • (2002) Angew. Chem. Int. Ed. , vol.41 , pp. 3628
  • 31
    • 26844534384 scopus 로고
    • Ab initio calculations were performed with the Gaussian 98 series of programs. The computational method employed for the prediction of the IR bands was the hybrid density functional B3 LYP, which has been shown to provide vibrational frequencies with good accuracy. The Kohn-Sham orbitals were expanded with 6-311++G** to provide valence triple-ζ, diffuse, and extended polarization basis set. A scaling factor of 0.9656 was employed, as used to obtain the correct benzene modes calculated at the same level: a) R. Krishnan, J. S. Binkley, R. Seeger, J. A. Pople J. Chem. Phys. 1980, 72, 650;
    • (1980) J. Chem. Phys. , vol.72 , pp. 650
    • Krishnan, R.1    Binkley, J.S.2    Seeger, R.3    Pople, J.A.4
  • 38
    • 0038570512 scopus 로고    scopus 로고
    • note
    • The somewhat higher fraction of HD loss with respect to the statistical values that is observed for ions submitted to IRMPD may arise from kinetic isotope effects affecting the fragmentation process.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.