Bromine isocyanate
- Formula: CBrNO
- Molecular weight: 121.921
- IUPAC Standard InChI: InChI=1S/CBrNO/c2-3-1-4
- IUPAC Standard InChIKey: MLJXWZIVGBBOQZ-UHFFFAOYSA-N
- CAS Registry Number: 3644-72-2
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Gas phase ion energetics data
Go To: Top, Vibrational and/or electronic energy levels, 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: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference |
|---|---|---|
| 10.46 ± 0.01 | PE | Frost, MacDonald, et al., 1980 |
Vibrational and/or electronic energy levels
Go To: Top, Gas phase ion energetics data, 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: Marilyn E. Jacox
State: ?
| Energy (cm-1) |
Med. | Transition | λmin (nm) |
λmax (nm) |
References | ||
|---|---|---|---|---|---|---|---|
| Tx = 34200 | gas | Gottardi, 1972 | |||||
State: X
| Vib. sym. |
No. | Approximate type of mode |
cm-1 | Med. | Method | References | |
|---|---|---|---|---|---|---|---|
| a' | 1 | NCO a-stretch | 2198.0 | vs | gas | IR | Gottardi, 1972 DeVore, 1987 Gerke, Schatte, et al., 1989 |
| 1 | NCO a-stretch | 2196 | Ne | IR | Gerke, Schatte, et al., 1989 | ||
| 1 | NCO a-stretch | 2191.9 | Ar | IR | Gerke, Schatte, et al., 1989 | ||
| 2 | NCO s-stretch | 1294.5 | w | gas | IR | Gottardi, 1972 DeVore, 1987 Gerke, Schatte, et al., 1989 | |
| 2 | NCO s-stretch | 1290.9 | Ne | IR | Gerke, Schatte, et al., 1989 | ||
| 2 | NCO s-stretch | 1296.9 | Ar | IR | Gerke, Schatte, et al., 1989 | ||
| 3 | NCO bend | 687.7 | w | gas | IR | Gottardi, 1972 DeVore, 1987 Gerke, Schatte, et al., 1989 | |
| 3 | NCO bend | 691.1 | Ne | IR | Gerke, Schatte, et al., 1989 | ||
| 3 | NCO bend | 686.6 | Ar | IR | Gerke, Schatte, et al., 1989 | ||
| 4 | NBr stretch | 506.0 | w | Ne | IR | Gerke, Schatte, et al., 1989 | |
| 5 | BrNC bend | 137.4 | w | Ne | IR | Gerke, Schatte, et al., 1989 | |
| a | 6 | NCO bend | 569.9 | w | gas | IR | Gottardi, 1972 DeVore, 1987 Gerke, Schatte, et al., 1989 |
| 6 | NCO bend | 572.2 | Ne | IR | Gerke, Schatte, et al., 1989 | ||
| 6 | NCO bend | 563.1 | Ar | IR | Gerke, Schatte, et al., 1989 | ||
Additional references: Jacox, 1994, page 198; Jemson, Lewis-Bevan, et al., 1984; Jemson, Lewis-Bevan, et al., 1986; Hensel, Lam, et al., 1992
Notes
| w | Weak |
| vs | Very strong |
| x | Energy separation between the band maximum of the excited electronic state and the v = 0 level of the ground state. |
References
Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Frost, MacDonald, et al., 1980
Frost, D.C.; MacDonald, C.B.; McDowell, C.A.; Westwood, N.P.C.,
The HeI photoelectron spectra of the halogen azides, XN3(X=Cl and Br) and the halogen isocyanates, XNCO(X=Cl, Br and I),
Chem. Phys., 1980, 47, 111. [all data]
Gottardi, 1972
Gottardi, W.,
Darstellung und Eigenschaften von Bromisocyanat,
Monatsh. Chem., 1972, 103, 4, 1150, https://doi.org/10.1007/BF00905191
. [all data]
DeVore, 1987
DeVore, T.C.,
The infrared spectra of the halogen isocyanate and thiocyanate vapor molecules,
J. Mol. Struct., 1987, 162, 3-4, 287, https://doi.org/10.1016/0022-2860(87)87060-6
. [all data]
Gerke, Schatte, et al., 1989
Gerke, M.; Schatte, G.; Willner, H.,
Bromine isocyanate, BrNCO, and its 15N, 13C, 18O isotopically enriched species: Assignment of vibrational spectra, force field, and structure,
J. Mol. Spectrosc., 1989, 135, 2, 359, https://doi.org/10.1016/0022-2852(89)90162-8
. [all data]
Jacox, 1994
Jacox, M.E.,
Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [all data]
Jemson, Lewis-Bevan, et al., 1984
Jemson, H.M.; Lewis-Bevan, W.; Westwood, N.P.C.; Gerry, M.C.L.,
The microwave spectrum of bromine isocyanate, Brnco: Determination of rotational constants from quadrupole hyperfine structure,
Chem. Phys. Lett., 1984, 108, 5, 496, https://doi.org/10.1016/0009-2614(84)85187-8
. [all data]
Jemson, Lewis-Bevan, et al., 1986
Jemson, H.M.; Lewis-Bevan, W.; Westwood, N.P.C.; Gerry, M.C.L.,
The microwave spectrum and structure of the unstable molecule bromine isocyanate, BrNCO,
J. Mol. Spectrosc., 1986, 118, 2, 481, https://doi.org/10.1016/0022-2852(86)90184-0
. [all data]
Hensel, Lam, et al., 1992
Hensel, K.D.; Lam, M.E.; Gerry, M.C.L.; Willner, H.,
The microwave spectrum of BrNC18O and the structure of bromine isocyanate,
J. Mol. Spectrosc., 1992, 151, 1, 184, https://doi.org/10.1016/0022-2852(92)90014-F
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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