1-Bromoadamantane

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Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

IE (eV) Method Reference Comment
9.4PEAbeywickrema, Della, et al., 1984LBLHLM
9.30 ± 0.06PEWorley, Mateescu, et al., 1973LLK
9.2PEMateescu and Workey, 1972LLK
9.63 ± 0.01PEAbeywickrema, Della, et al., 1984Vertical value; LBLHLM

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C10H15+9.3 ± 0.2BrPIZauer and Takhistov, 1986LBLHLM

Mass spectrum (electron ionization)

Go To: Top, Gas phase ion energetics data, Gas Chromatography, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin NIST Mass Spectrometry Data Center, 1990.
NIST MS number 118340

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Gas Chromatography

Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedSE-30150.1389.L'vova, Kurbatova, et al., 2001N2, N-AW Chromaton; Column length: 1. m
PackedSE-30150.1389.Yashkin, Kurbatova, et al., 2001CHromaton N-AW; Column length: 1. m
CapillarySE-30145.1382.Burkhard, Vais, et al., 1969N2; Column length: 50. m; Column diameter: 0.27 mm
CapillarySE-30160.1403.Burkhard, Vais, et al., 1969N2; Column length: 50. m; Column diameter: 0.27 mm
CapillarySE-30175.1419.Burkhard, Vais, et al., 1969N2; Column length: 50. m; Column diameter: 0.27 mm
CapillarySE-30190.1436.Burkhard, Vais, et al., 1969N2; Column length: 50. m; Column diameter: 0.27 mm

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedCarbowax 20M150.1817.L'vova, Kurbatova, et al., 2001N2, N-AW Chromaton; Column length: 1. m
PackedCarbowax 20M150.1817.Yashkin, Kurbatova, et al., 2001Column length: 1. m
CapillaryCarbowax 20M145.1809.Burkhard, Vais, et al., 1969N2; Column length: 50. m; Column diameter: 0.27 mm
CapillaryCarbowax 20M160.1837.Burkhard, Vais, et al., 1969N2; Column length: 50. m; Column diameter: 0.27 mm

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryAdamantyl siloxane160.1386.Konstantinova, Berezkin, et al., 200522. m/0.22 mm/0.20 μm, Nitrogen
CapillaryAdamantyl siloxane160.1386.Konstantinova, Berezkin, et al., 2005, 2Nitrogen; Column length: 22. m; Column diameter: 0.22 mm

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane1382.Bayat and Abad, 2011Program: not specified
CapillaryPolydimethyl siloxane1382.Bayat and Abad M.F.Y., 2011Program: not specified

References

Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Abeywickrema, Della, et al., 1984
Abeywickrema, R.S.; Della, E.W.; Pigou, P.E.; Livett, M.K.; Peel, J.B., Orbital interactions in some polycycloalkyl halides: A photoelectron spectroscopic study, J. Am. Chem. Soc., 1984, 106, 7321. [all data]

Worley, Mateescu, et al., 1973
Worley, S.D.; Mateescu, G.D.; McFarland, C.W.; Fort, R.C., Jr.; Sheley, C.F., Photoelectron spectra and MINDO-SCF-MO calculations for adamantane and some of its derivatives, J. Am. Chem. Soc., 1973, 95, 7580. [all data]

Mateescu and Workey, 1972
Mateescu, G.D.; Workey, S.D., Electron spectroscipy. II. Photoelectron spectra of adamantane and 1-bromoadamantane,, Tetrahedron Lett., 1972, 52, 5285. [all data]

Zauer and Takhistov, 1986
Zauer, O.A.; Takhistov, V.V., Heats of formation of 1-adamantyl cations in the gas phase, J. Org. Chem. USSR, 1986, 22, 601. [all data]

L'vova, Kurbatova, et al., 2001
L'vova, N.Yu.; Kurbatova, S.V.; Yashkin, S.N.; Kolosova, E.A., Gas chromatography of halogenated adamantanes, Russ. J. Phys. Chem. (Engl. Transl.), 2001, 75, 12, 2053-2056. [all data]

Yashkin, Kurbatova, et al., 2001
Yashkin, S.N.; Kurbatova, S.V.; Buryak, A.K., Gas chromatography of halogenated adamantanes, Russ. Chem. Bull. (Engl. Transl.), 2001, 50, 5, 828-832, https://doi.org/10.1023/A:1011350908009 . [all data]

Burkhard, Vais, et al., 1969
Burkhard, J.; Vais, J.; Vodicka, L.; Landa, S., Adamantane and its derivatives. XVI. The gas chromatographic characterization of adamantane derivatives, J. Chromatogr., 1969, 42, 207-218, https://doi.org/10.1016/S0021-9673(01)80617-8 . [all data]

Konstantinova, Berezkin, et al., 2005
Konstantinova, K.K.; Berezkin, V.G.; Kurbatova, S.V.; Finkel'shtein, E.E., Relationship between physicochemical properties and chromatographic retention of some adamantane derivatives, Russ. J. Appl. Chem. (Engl. Transl.), 2005, 78, 9, 1498-1502, https://doi.org/10.1007/s11167-005-0546-y . [all data]

Konstantinova, Berezkin, et al., 2005, 2
Konstantinova, K.K.; Berezkin, V.G.; Kurbatova, S.V.; Finkel'stein, E.E., Relationship between Physicochemical Properties and Chromatographic Retention of Some Adamantane Derivatives, Rus. J. Applied Chem., 2005, 78, 9, 1522-1526, https://doi.org/10.1007/s11167-005-0546-y . [all data]

Bayat and Abad, 2011
Bayat, Z.; Abad, M.F.Y., Quantitative structure-property relationship (QSPR) study of Kovats retention indices of some of adamantane derivatives by the genetic algorithm amd nultiply linear regression (GA-MLR) method, Petroleum Coal, 2011, 53, 2, 132-140. [all data]

Bayat and Abad M.F.Y., 2011
Bayat, Z.; Abad M.F.Y., Computational approaches to the prediction of the Kovats retention index (RI) for adamantane derivatives (AD) as a drug, J. Chem. Pharm. Res., 2011, 3, 1, 48-55. [all data]


Notes

Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References