The Site of Cr+ Attachment to Gas-Phase Aniline from Infrared Spectroscopy

Journal of the American Chemical Society

Volumn 126, Issue 3, 2004, Pages 724-725

  Oomens, Jos ^a   Moore, David T ^a   Von Helden, Gert ^a,c   Meijer, Gerard ^a,c   Dunbar, Robert C ^b  

^a FOM INSTITUTE FOR PLASMA PHYSICS RIJNHUIZEN   (Netherlands)

^b CASE WESTERN RESERVE UNIVERSITY   (United States)

^c FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ANILINE; CHROMIUM; METAL ION;

ABSORPTION SPECTROSCOPY; ARTICLE; CHEMICAL BOND; CHEMICAL REACTION; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; GAS; INFRARED SPECTROSCOPY; ION CYCLOTRON RESONANCE MASS SPECTROMETRY; PHASE TRANSITION;

EID: 1642576007     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja038867v     Document Type: Article

References (17)

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8. (b) Oomens, J.; Tielens, A. G. G. M.; Sartakov, B.; von Helden, G.; Meijer, G. Astrophys. J. 2003, 591, 968.
9. (c) van Heijnsbergen, D.; von Helden, G.; Meijer, G.; Maitre, P.; Duncan, M. A. J. Am. Chem. Soc. 2002, 124, 1562.
10. (d) Moore, D. T.; Oomens, J.; van der Meer, L.; von Helden, G.; Meijer, G.; Valle, J.; Marshall, A. G.; Eyler, J. R., submitted.
11. (e) Lemaire, J.; Boissel, P.; Heninger, M.; Mauclaire, G.; Bellec, G.; Mestdagh, H.; Simon, A.; LeCaer, S.; Ortega, J. M.; Glotin, F.; Maitre, P. Phys. Rev. Lett. 2002, 89, art. no. 273002.
12. The principles of resonant photofragmentation via IRMPD using a mechanism of sequential absorption of many IR photons have been discussed in detail elsewhere (see ref 6b).
13. Valle, J.; Oomens, J.; Moore, D. T.; von Helden, G.; Hendrickson, C. L.; Blakney, G. T.; van der Meer, A. F. G.; Marshall, A. G.; Eyler, J. R., manuscript in preparation.
14. The fundamental (1064 nm) of a Nd:YAG laser (∼10 mJ/pulse) was used to ablate the chromium sputtering target (99.98%) located ∼1 m from the ICR cell. The laser beam was lightly focused (1.5 m focal length).
15. 2 complexes were 52/145 and 145/238, respectively, corresponding to loss of a single aniline from each complex. A linear correction was also applied to account for power variations in FELIX (see ref 6b).
16. Energy calculations used a 6-311+g(d,p) basis. Structure optimization and vibrational properties used a reduced basis with 6-311+g(d) on Cr and 6-31+g(d) on other elements. Reported energies have been corrected for zero-point and basis set superposition effects. A scale factor of 0.955, which gave the best fit to the neutral aniline spectrum, was applied to the calculated vibrational frequencies.
17. Dunbar, R. C. J. Phys. Chem. A 2002, 106, 7328.