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Vol. 33 No. 12 (2021): Vol 33 Issue 12, 2021

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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

https://doi.org/10.14233/ajchem.2021.23438
Naorem Shubhaschandra singh
Department of Chemistry, D.M. College of Science Imphal, Dhanamanjuri University, Manipur-795001, India
Sagolsem Manimukta Devi
Department of Chemistry, Naorem Birahari College, Khundrakpam, Imphal East District-795114, India

Corresponding Author(s) : Naorem Shubhaschandra singh

shubhasnaorem@yahoo.com

Asian Journal of Chemistry, Vol. 33 No. 12 (2021): Vol 33 Issue 12, 2021

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.

Keywords

Alkyl ureas Natural atomic orbital Natural bond orbital Hyper-conjugative interaction Frontier orbitals DFT
Shubhaschandra singh, N., & Manimukta Devi, S. (2021). Computational Exploration of 1-Amidino-O-(n-butyl) Urea (ABnUH) with Natural Atomic Orbitals, Natural Bond Orbital, Vibrational Analysis and Simulated UV-Visible Spectra. Asian Journal of Chemistry, 33(12), 3089–3098. https://doi.org/10.14233/ajchem.2021.23438
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