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2021•Asian Journal of ChemistryOpen access

Computational Exploration of 1-Amidino-O-(n-butyl) Urea (ABnUH) with Natural Atomic Orbitals, Natural Bond Orbital, Vibrational Analysis and Simulated UV-Visible Spectra

Naorem Shubhaschandra Singh, Sagolsem Manimukta Devi

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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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What this paper is about

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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Available 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.

Key concepts: Natural bond orbital, Chemistry, Basis set, Atomic orbital, Lone pair, Computational chemistry, Delocalized electron, Molecular orbital

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Computational Exploration of 1-Amidino-O-(n-butyl) Urea (ABnUH) with Natural Atomic Orbitals, Natural Bond Orbital, Vibrational Analysis and Simulated UV-Visible Spectra — Research Paper | ScholarLens