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- W1972628340 abstract "A microwave spectrum from molecules containing three nonequivalent N atoms still presents a considerable challenge for determination of the 14N quadrupole coupling constants. None the less, assisted by ab initio calculated values at the triple zeta+polarisation and MP2 level, the spectral data of 1,2,4-triazine has yielded values for the inertial and principal axis (PA) data. In general the values for the tensor elements are in good agreement with the theoretical results. This allows the calculated PA data for the whole series of known azines, calculated at the corresponding equilibrium structures, to be used to set up a group of increment effects for added N-atoms. These in turn show that very regular changes occur, which suggest that factors such as changes in aromatic character are small across the series." @default.
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- W1972628340 date "2002-07-01" @default.
- W1972628340 modified "2023-09-24" @default.
- W1972628340 title "The 1,2,4-triazine 14N quadrupole coupling constants, as derived from a joint study by microwave spectroscopy and ab initio calculations at the equilibrium geometry" @default.
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- W1972628340 doi "https://doi.org/10.1016/s0022-2860(02)00149-7" @default.
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