Inductive effects in alternants hydrocarbons: the two-photon spectra of biphenylene and 2,3,6,7-tetra-ethyl-biphenylene

Gellini, Cristina; Salvi, Pier Remigio; Orlić, Nada

doi:10.1016/0009-2614(95)01101-e

Cited by 6 publications

(10 citation statements)

References 29 publications

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“…No two-photon activity was found for the basically two-photon allowed (g -g)S 1 transition. 26 This is in agreement with the strong plus character of 1 1 B 3g . Transitions from the ground state to plus states are forbidden with respect to pseudo-parity selection rules.…”

Section: E Comparison With Experimentssupporting

confidence: 83%

“…The two photon spectrum 26 shows a band between 4.5 and 4.8 eV with a maximum at 4.7 eV. The measured degree of polarization confirms the A g symmetry of the final state.…”

Section: E Comparison With Experimentssupporting

confidence: 62%

“…Around 5.2 eV a pronounced increase in the two-photon activity is observed in the experimental spectrum. 26 The two-photon polarization indicates A g symmetry for the final state. The semiempirical calculations that were used for the assignments in Ref.…”

Section: E Comparison With Experimentsmentioning

confidence: 99%

See 2 more Smart Citations

Vertical and adiabatic electronic excitations in biphenylene: A theoretical study

Beck

Rebentisch

Hohlneicher

et al. 1997

The Journal of Chemical Physics

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Articles you may be interested inLow-lying electronic states and their nonradiative deactivation of thieno [3,4-b]pyrazine: An ab initio study J. Chem. Phys. 137, 224313 (2012); 10.1063/1.4770229 Improved virtual orbital multireference Møller-Plesset study of the ground and excited electronic states of protonated acetylene, C 2 H 3 + The low-lying singlet states of biphenylene have been studied using ab initio methods. Vertical excitation energies were calculated by multiconfigurational perturbation theory ͑CASPT2͒, starting from a complete active space self-consistent field ͑CASSCF͒ reference. The geometries of the most important low-lying excited states were individually optimized at the CASSCF level to study the difference between vertical and adiabatic excitations. Extended atomic natural orbital ͑ANO͒-type basis sets were used to calculate state energies. Geometry optimizations were done with smaller ANO-type basis sets. Excitations from the ground state to the 1 1 B 3g and 1 1 B 2u excited singlet states lead to pronounced geometry changes which alter the bond alternation pattern. The theoretical results provide a solid basis for the assignment and interpretation of experimental spectra.

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Section: E Comparison With Experimentssupporting

confidence: 83%

“…The two photon spectrum 26 shows a band between 4.5 and 4.8 eV with a maximum at 4.7 eV. The measured degree of polarization confirms the A g symmetry of the final state.…”

Section: E Comparison With Experimentssupporting

confidence: 62%

See 1 more Smart Citation

Vertical and adiabatic electronic excitations in biphenylene: A theoretical study

Beck

Rebentisch

Hohlneicher

et al. 1997

The Journal of Chemical Physics

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“…The vibronic band structure between 340 and 310 nm is assigned to vibronically induced transitions to the second excited state. The S 0 → S 1 two-photon transition has enhanced intensity in 2,3,6,7-tetra-ethylbiphenylene [226] due to the pseudoparity selection rules and to the inductive perturbation of the ring ππ * density [227]. The electronic origin in the derivative is observed at ≈ 23100 cm −1 .…”

Section: [12]annulenementioning

confidence: 91%

“…The structure of the S 2 state, having approximate D 2h symmetry according to semiempirical methods [214], is in good agreement with expectations. Biphenylene has been extensively investigated in the ground and lowest ππ * excited states [220][221][222][223][224][225][226].…”

Section: [12]annulenementioning

confidence: 99%

Structures of Annulenes and Model Annulene Systems in the Ground and Lowest Excited States

Gellini

Salvi

2010

Symmetry

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The paper introduces general considerations on structural properties of aromatic, antiaromatic and non-aromatic conjugated systems in terms of potential energy along bond length alternation and distortion coordinates, taking as examples benzene, cyclobutadiene and cyclooctatetraene. Pentalene, formally derived from cyclooctatetraene by cross linking, is also considered as a typical antiaromatic system. The main interest is concerned with [n]annulenes and model [n]annulene molecular systems, n ranging from 10 to 18. The rich variety of conformational and configurational isomers and of dynamical processes among them is described. Specific attention is devoted to bridged [10]-and [14]annulenes in the ground and lowest excited states as well as to s-indacene and biphenylene. Experimental data obtained from vibrational and electronic spectroscopies are discussed and compared with ab initio calculation results. Finally, porphyrin, tetraoxaporphyrin dication and diprotonated porphyrin are presented as annulene structures adopting planar/non-planar geometries depending on the steric hindrance in the inner macrocycle ring. Radiative and non-radiative relaxation processes from excited state levels have been observed by means of time-resolved fluorescence and femtosecond transient absorption spectroscopy. A short account is also given of porphycene, the structural isomer of porphyrin, and of porphycene properties.

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Fundamentals and Mechanisms of Resonance‐Enhanced Multiphoton Ionization (REMPI) in Vacuum and its Application in Molecular Spectroscopy

Boesl

Zimmermann

2020

Photoionization and Photo‐Induced Processes in Mass Spectrometry

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Inductive effects in alternants hydrocarbons: the two-photon spectra of biphenylene and 2,3,6,7-tetra-ethyl-biphenylene

Cited by 6 publications

References 29 publications

Vertical and adiabatic electronic excitations in biphenylene: A theoretical study

Vertical and adiabatic electronic excitations in biphenylene: A theoretical study

Structures of Annulenes and Model Annulene Systems in the Ground and Lowest Excited States

Fundamentals and Mechanisms of Resonance‐Enhanced Multiphoton Ionization (REMPI) in Vacuum and its Application in Molecular Spectroscopy

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