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• W1968183169 abstract "A new determination of the X-ray structure of isatin is reported. Ab initio SCF calculations of the local crystal environment in 2-pyridinone (a trimeric structure) and each of isatin and benzothiazole-2-one (dimeric structures) are reported. In view of the importance of the NH bond lengths in the bicyclic compounds, these were treated as variables in the computations, and found to be relatively short (1.01 Å). In all three molecules χzz lies out of plane both in the monomeric and dimer and trimer calculations but in the last two types a reduction in magnitude of χzz occurs." @default.
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• W1968183169 date "1987-07-01" @default.
• W1968183169 modified "2023-09-26" @default.
• W1968183169 title "14N nuclear quadrupole coupling in cyclic amides and thioamides. Ab initio simulations of the solid state environment as interpretation of the NQR spectra of 2-pyridinone, isatin and benzothiazole-2-one. A new x-ray structure for isatin" @default.
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• W1968183169 doi "https://doi.org/10.1016/0301-0104(87)80035-6" @default.
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