Abstract
Theoretical treatment of 1-amidino-O-(n-butyl)urea (ABnUH) have been performed by DFT/B3LYP with 6-311++ G (d,p) basis set using Gaussian 09W. The compound has been analyzed on the basis of electronic structure, hybridization of the atoms, charge delocalization, hyper-conjugative interactions, vibrational modes, etc. NBO analysis was performed to figure out any charge transfer among the localized bond and lone pair of the proposed compound.
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