Effect of nonproximate atomic substituti
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?uma, Martin; Thompson, Clifton; Scheiner, Steve
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Article
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1998
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John Wiley and Sons
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English
⚖ 223 KB
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The central C atom of the OCCCO skeleton of the malonaldehyde molecule is replaced by N, and the effects upon the intramolecular H-bond and the proton transfer are monitored by ab initio calculations in the ground and excited electronic states. The H-bond is weakened in the singlet and triplet state