engleski

Design of new scaffolds for increased superbasicity of bisguanidine proton sponges

New policyclic molecular scaffolds for anchoring guanidines were designed and studied by computational methods (DFT). Amongst them, the attachment of guanidine fragments to the 7, 12-dihydropleiadene- 7, 12-diamine framework effectively increases superbasicity of novel bisguanidine proton sponges to the estimated absolute proton affinity of 281 kcal mol-1 at the B3LYP/6-31G* level.

superbases ; guanidines ; DFT calculations ; basicity

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