Hexabenzo[bc:ef:hi:kl:no:qr]coronene
- Formula: C42H18
- Molecular weight: 522.5923
- IUPAC Standard InChI: InChI=1S/C42H18/c1-7-19-21-9-2-11-23-25-13-4-15-27-29-17-6-18-30-28-16-5-14-26-24-12-3-10-22-20(8-1)31(19)37-38(32(21)23)40(34(25)27)42(36(29)30)41(35(26)28)39(37)33(22)24/h1-18H
- IUPAC Standard InChIKey: IVJZBYVRLJZOOQ-UHFFFAOYSA-N
- CAS Registry Number: 190-24-9
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: 1:12,2:3,4:5,6:7,8:9,10:11-Hexabenzocoronene; Hexabenzo[bc,ef,hi,kl,no,qr]coronene
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Gas phase ion energetics data
Go To: Top, 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 as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 7.1 ± 0.1 | EI | Gallegos, 1968 | RDSH |
| 6.87 ± 0.02 | PE | Clar and Schmidt, 1978 | Vertical value; LLK |
| 6.87 | PE | Clar and Schmidt, 1977 | Vertical value; LLK |
| 6.89 | PE | Clar and Schmidt, 1976 | Vertical value; LLK |
Mass spectrum (electron ionization)
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: NIST Mass Spectrometry Data Center, William E. Wallace, director
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 | Chemical Concepts |
| NIST MS number | 162299 |
References
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Gallegos, 1968
Gallegos, E.J.,
Mass spectrometry and ionization energies of some condensed-ring aromatic and heterocyclic compounds,
J. Phys. Chem., 1968, 72, 3452. [all data]
Clar and Schmidt, 1978
Clar, E.; Schmidt, W.,
Correlations between photoelectron and ultravioet absorption spectra of polycyclic hydrocarbons. The terrylene and peropyrene series,
Tetrahedron, 1978, 34, 3219. [all data]
Clar and Schmidt, 1977
Clar, E.; Schmidt, W.,
Correlations between photoelectron and ultraviolet absorption spectra of polycyclic hydrocarbons. The perylene, coronene and bisanthene series,
Tetrahedron, 1977, 33, 2093. [all data]
Clar and Schmidt, 1976
Clar, E.; Schmidt, W.,
Correlations between photoelectron and phosphorescence spectra of polycyclic hydrocarbons,
Tetrahedron, 1976, 32, 2563. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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