Abstract
AbstractElectronic structure calculations and second‐order delocalizations inN,N′,N′′‐triaminoguanidine (TAG) have been studied by employingab initioMO and density functional methods. There are total 10 rotational isomers on the potential energy (PE) surface ofTAG. The effect of three amino groups substitution on guanidine (Gu) has been studied in terms of the primary and the secondary electron delocalizations inTAGby employing Natural Population Analysis (NPA). An increased electron delocalization is observed in protonated triaminoguanidine (TAGP) due to the three strong intramolecular hydrogen bonds and hence accounts for its extra stability. The increase in the electron delocalization upon protonation inTAGcan be compared to that in guanidine. The absolute proton affinity (APA) ofTAGis less than that ofGu. HOMA and NICS studies have been carried out to understand electron delocalization inTAGP. Copyright © 2007 John Wiley & Sons, Ltd.
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