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Naphthyl radical: negative ion photoelectron spectroscopy, franck-condon simulation, (2001).
| Content Provider | CiteSeerX |
|---|---|
| Author | Thermochemistry Lineberger, W. Carl |
| Abstract | The naphthyl anion (C10H7-, naphthalenide) is prepared in a flow tube reactor by proton transfer between NH2- and naphthalene (C10H8). The photoelectron spectrum of this anion is measured at a fixed laser wavelength of 364 nm. A single electronic band is observed, corresponding to the neutral naphthyl radical (C10H7, naphthalenyl). The Franck-Condon profiles for both 1-naphthyl (R-naphthyl) and 2-naphthyl (â-naphthyl) are simulated on the basis of density functional theory calculations of the vibrational frequencies and normal coordinates. Issues involving Franck-Condon simulations for large polyatomic molecules and Duschinsky rotation are discussed, and improved Franck-Condon simulation algorithms are presented. Comparison of the Franck-Condon simulations with the photoelectron spectrum shows that the observed band is predominantly due to the 1-naphthyl isomer, consistent with previous measurements showing the 1-naphthyl anion as more stable than the 2-naphthyl anion. The observed electron affinity of the 1-naphthyl radical is EA0(1-C10H7)) 1.403 ( 0.015 eV. On the basis of an evaluation of literature data, the recommended gas-phase acidity of naphthalene is ¢acidH298(1-C10H7-H) ) 1649 ( 14 kJ/mol and the recommended bond dissociation energy of naphthalene is DH298(1-C10H7-H) ) 472 ( 14 kJ/mol. |
| File Format | |
| Publisher Date | 2001-01-01 |
| Access Restriction | Open |
| Subject Keyword | Franck-condon Simulation Naphthyl Radical Negative Ion Photoelectron Spectroscopy Photoelectron Spectrum Kj Mol Naphthyl Anion 1-naphthyl Radical Density Functional Theory Calculation Gas-phase Acidity Large Polyatomic Molecule Flow Tube Reactor 2-naphthyl Anion 1-naphthyl Isomer 1-naphthyl Anion Previous Measurement Normal Coordinate Single Electronic Band Proton Transfer Vibrational Frequency Neutral Naphthyl Radical Duschinsky Rotation Franck-condon Simulation Algorithm Literature Data Franck-condon Profile Laser Wavelength Bond Dissociation Energy Observed Electron Affinity Observed Band |
| Content Type | Text |
