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- W2024572231 abstract "The π-bond order–bond length relationship is reintroduced to the literature and extended to heteronuclear bonds by presenting graphs derived solely by theoretical methods. π-bond order and overlap population results for carbon–carbon, carbon–nitrogen, and carbon–oxygen bonds obtained from ab initio STO-3G calculations using theoretically-optimized geometries are reported for a series of pteridines and for a wide range of small organic molecules. The order–length correlation graphs are used in predicting the “intrinsic” single bond lengths for sp2 – sp2 and sp – sp hybridized CC, CN, and CO bonds, and in evaluating the relative importance of hybridization, π-electron delocalization and bond polarization effects in causing bond shortening in conjugated and hyperconjugated molecules. The calculated value of the π-bond order for a given bond in a molecule is shown to be relatively insensitive to moderate geometry changes: Hence, a use for the correlation graphs in geometry prediction is suggested. Some results for the extended 4-21G basis set are also presented." @default.
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- W2024572231 date "1984-10-01" @default.
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- W2024572231 title "The value of the ?-bond order-bond length relationship in geometry prediction and chemical bonding interpretation" @default.
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- W2024572231 doi "https://doi.org/10.1002/jcc.540050502" @default.
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