Theoretical studies on electron delocalization in diaminoguanidine

Bharatam, Prasad V. ; Iqbal, Pansy (2006) Theoretical studies on electron delocalization in diaminoguanidine Journal of Computational Chemistry, 27 (3). pp. 334-343. ISSN 0192-8651

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Official URL: http://doi.org/10.1002/jcc.20338

Related URL: http://dx.doi.org/10.1002/jcc.20338

Abstract

Ab initio MO and density functional methods have been employed to understand the electronic structure and second‐order delocalizations in diaminoguanidine. The potential energy surfaces of the three different positional isomers of diaminoguanidine (DAG1, DAG2, and DAG3) have been studied in detail, which suggest greater stability for DAG1 over the other isomers. Natural Population Analysis (NPA) has been employed to understand the primary and the secondary electron delocalizations in diaminoguanidine. The absolute proton affinity of diaminoguanidine is greater than both guanidine as well as aminoguanidine due to the extra stability from the intramolecular interactions in protonated diaminoguanidine. The increase in the electron delocalization upon protonation in diaminoguanidine is similar to that of guanidine and aminoguanidine.

Item Type:Article
Source:Copyright of this article belongs to John Wiley & Sons, Inc.
Keywords:Diaminoguanidine; Electron Delocalization; Proton Affinity; Ab Initio Calculations; Natural Population Analysis.
ID Code:116638
Deposited On:12 Apr 2021 10:30
Last Modified:12 Apr 2021 10:30

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