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• W2085077427 abstract "Ab initio equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) calculations have been performed to investigate substituent effects on coupling constants for borazine and selected substituted borazines. For molecules in which F atoms are not bonded to adjacent atoms in the ring, F substitution increases the one-bond (11)B-(15)N coupling constants involving the atom at which substitution occurs but leaves the remaining one-bond B-N coupling constants essentially unchanged. For these molecules, the magnitudes of one-bond B-N coupling constants are only slightly dependent on the number of F atoms present. Fluorine substitution at adjacent B and N atoms in the borazine ring further increases the one-bond B-N coupling constant involving the substituted atoms and has the same effect on the other one-bond coupling constants as observed for corresponding molecules in which substitution occurs at alternate sites. In contrast to the effect of F substitution, substitution of Li at either N or B decreases one-bond B-N coupling constants relative to borazine. The effects of F and Li substitution on one-bond B-N coupling constants for borazine are similar to F and Li substitution effects on (13)C-(13)C coupling constants for benzene." @default.
• W2085077427 created "2016-06-24" @default.
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• W2085077427 date "2006-07-26" @default.
• W2085077427 modified "2023-09-26" @default.
• W2085077427 title "An ab Initio Study of ¹⁵N−¹¹B Spin−Spin Coupling Constants for Borazine and Selected Derivatives" @default.
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• W2085077427 doi "https://doi.org/10.1021/jp0628737" @default.
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