Electronic structure theory study of the reactivity and structural molecular properties of halo-substituted (F, Cl, Br) and heteroatom (N, O, S) doped cyclobutane
Author:
Edim Moses M.12, Louis Hitler1, Bisong Emmanuel A.1, Chioma Apebende G.1, Enudi Obieze C.1, Unimuke Tomsmith O.1, Bassey Asuquo B.1, Prince David1, Sam Queen O.1, Ubana Emmanuel I.1, Mujong Tiyati H.3
Affiliation:
1. Computational and Bio-Simulation Research Group, University of Calabar , Calabar , Nigeria 2. Department of Chemistry , Cross River University of Technology , Calabar Nigeria 3. Universite Claude Bernard , Lyon , France
Abstract
Abstract
Cyclobutane and its halo-substituted derivatives and its heteroatom doped derivatives have been extensively investigated in this study because of the vast applications and interesting chemistry associated with them, the vibrational assignments, Natural Bond Orbital (NBO) analysis, Conceptual Density Functional Theory, Quantum Mechanical Descriptors and Molecular Electrostatic Potential (MEP) analysis have been explored in this study. The corresponding wavenumbers of the studied compounds have as well been assigned by Potential Energy Distribution analysis. Several inter and intramolecular hyperconjugative interactions within the studied compounds have been revealed by the NBO analysis with a confirmation of geometric hybridization and electronic occupancy. The compounds reactivity was observed to decrease down the halo group in manners such as the stability, both were observed to decrease from azetidine to thietane. The distribution of charge was observed to be affected by the ring substituent as observed from the charge population analysis; in addition, adjacent atoms are very much affected by the inherent properties of the substituted atoms. The NBO result suggests that the molecules are stabilized by lone pair delocalization of electrons from the substituted atoms and molecular electrostatic potential (MEP) studies revealed that substituted halogens and doped heteroatoms are important and most probable sites of electrostatic interactions.
Publisher
Walter de Gruyter GmbH
Subject
General Physics and Astronomy,General Materials Science,General Chemistry
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3 articles.
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