A general quadratic force field for the out-of-plane vibrations of the s-tetrazine molecule
作者： I.Lorite Villacreces , M.Fernandez Gomez , J.J.Lopez Gonzalez , A.Cardenete Espinosa
DOI: 10.1016/0584-8539(87)80237-4
关键词:
摘要: Abstract A general quadratic force field for the out-of-plane vibrations of s-tetrazine molecule has been obtained by means a refinement two alternative series constants benzene provided Kydd, Spectrochim. Acta 27A, 2067 (1971), and Pulay et al., J. chem. Phys. 74, 3999 (1981), each which is defined starting from distinct internal co-ordinates. The calculated first expressed canonically carrying out necessary transformation it shown that both lead to same field. have refined in order fit frequencies s-tetrazine-d0 s-tetrazine-d2 molecules. arrived at furthermore used determine s-tetrazine-d1 molecule.
elsevier.com
sci-hub.se 参考文章(24)
W. D. Sigworth, E. L. Pace, Vibrational Spectra of the Crystalline s‐Tetrazines The Journal of Chemical Physics. ,vol. 54, pp. 5379- 5384 ,(1971) , 10.1063/1.1674837
I.M. Mills, The calculations of accurate normal co-ordinates—I Spectrochimica Acta. ,vol. 16, pp. 35- 48 ,(1960) , 10.1016/0371-1951(60)80069-0
F. Bertinotti, C. Giacomello, A. M. Liquori, The structure of heterocyclic compounds containing nitrogen. I. Crystal and molecular structure ofs-tetrazine Acta Crystallographica. ,vol. 9, pp. 510- 514 ,(1956) , 10.1107/S0365110X56001376
Foil A. Miller, Bryce L. Crawford, The Non‐Planar Vibrations of Benzene The Journal of Chemical Physics. ,vol. 14, pp. 282- 292 ,(1946) , 10.1063/1.1724132
Richard E. Smalley, Lennard Wharton, Donald H. Levy, Dean W. Chandler, The fluorescence excitation spectrum of s-tetrazine cooled in a supersonic free jet Journal of Molecular Spectroscopy. ,vol. 66, pp. 375- 388 ,(1977) , 10.1016/0022-2852(77)90296-X
A.A. Chalmers, D.C. McKean, Accurate force constants from heavy isotopic substitution—I. 12CF4 and 13CF4 Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. ,vol. 22, pp. 251- 267 ,(1966) , 10.1016/0371-1951(66)80236-9
Thomas B. Malloy, L. A. Carreira, A potential surface for the two low-frequency out-of-plane modes of s-tetrazine The Journal of Chemical Physics. ,vol. 68, pp. 2674- 2678 ,(1978) , 10.1063/1.436102
V.A Job, K.K Innes, The geometric structure of s-tetrazine and its change on electronic excitation Journal of Molecular Spectroscopy. ,vol. 71, pp. 299- 311 ,(1978) , 10.1016/0022-2852(78)90087-5
Glenn H. Spencer, Paul C. Cross, Kenneth B. Wiberg, s‐Tetrazine. II. Infrared Spectra Journal of Chemical Physics. ,vol. 35, pp. 1939- 1945 ,(1961) , 10.1063/1.1732190
Péter Pulay, Géza Fogarasi, James E. Boggs, Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental and ab initio quantum chemical information Journal of Chemical Physics. ,vol. 74, pp. 3999- 4014 ,(1981) , 10.1063/1.441580