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Pregled bibliografske jedinice broj: 997320

The electronic spectroscopy of 1, 2, 3-triazine


Fischer, Gad; Smith, David M.; Nwankwoala, A.U.
The electronic spectroscopy of 1, 2, 3-triazine // Chemical Physics, 221 (1997), 1-2; 11-21 doi:10.1016/S0301-0104(97)00159-6 (međunarodna recenzija, članak, znanstveni)


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Naslov
The electronic spectroscopy of 1, 2, 3-triazine

Autori
Fischer, Gad ; Smith, David M. ; Nwankwoala, A.U.

Izvornik
Chemical Physics (0301-0104) 221 (1997), 1-2; 11-21

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
electronic spectroscopy ; 1, 2, 3-triazine

Sažetak
The electronic absorption spectrum of 1, 2, 3-triazine has been measured in the vapour and solution. Excited state geometries and vibrational frequencies have been calculated at CIS/6-31G(d) and CASSCF(6, 6)/6-31G(d) levels of ab initio theory. Adiabatic and vertical transition energies have been calculated at CASSCF(6, 6)/DZP, CASSCF(6, 12)/DZP and CASPT2/DZP levels for optimised geometries determined at the CASSCF/6-31G(d) level, and at the MP2/6-311G(d, p) ground-state respectively. The calculations all show the first three excited singlet states, comprising (1)A(2) (largely a(1) --> a(2) electron promotion), (1)A(2) (largely b(2) --> b(1)), and B-1(1) states, to be energetically close, with the best calculation placing the (1)A(2) (a(1) --> a(2)) state lowest. This is consistent with the spectral analysis. The calculations also have the lowest pi-pi* state as B-1(2). The very weak system with origin near 400 nm is assigned to a (1)A(2) state. It lies on the red edge of a stronger allowed system, assigned B-1(1), with absorption maximum at 290 nm. A third system seen at 230 nm is assigned B-1(2).

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Profili:

Avatar Url David Matthew Smith (autor)

Citiraj ovu publikaciju

Fischer, Gad; Smith, David M.; Nwankwoala, A.U.
The electronic spectroscopy of 1, 2, 3-triazine // Chemical Physics, 221 (1997), 1-2; 11-21 doi:10.1016/S0301-0104(97)00159-6 (međunarodna recenzija, članak, znanstveni)
Fischer, G., Smith, D. & Nwankwoala, A. (1997) The electronic spectroscopy of 1, 2, 3-triazine. Chemical Physics, 221 (1-2), 11-21 doi:10.1016/S0301-0104(97)00159-6.
@article{article, year = {1997}, pages = {11-21}, DOI = {10.1016/S0301-0104(97)00159-6}, keywords = {electronic spectroscopy, 1, 2, 3-triazine}, journal = {Chemical Physics}, doi = {10.1016/S0301-0104(97)00159-6}, volume = {221}, number = {1-2}, issn = {0301-0104}, title = {The electronic spectroscopy of 1, 2, 3-triazine}, keyword = {electronic spectroscopy, 1, 2, 3-triazine} }

Časopis indeksira:


  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
  • Scopus


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