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Study of electrostatic potential surface and molecular orbitals of O4 nano cluster by first principles | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X

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Abstract

Study of electrostatic potential surface and molecular orbitals of O4 nano cluster by first principles

Author(s): Onkar Prasad, Leena Sinha, Neeraj Misra, Amarendra Kumar, Vijay Narayan, Rajesh Kumar Srivastava, Hriday Narayan Mishra

Study of properties of nanoclusters are important from various fundamental and applications point of view. The study of frontier orbitals, molecular electrostatic potential surface of O4 oxygen nano cluster in the puckered square (O4A) and the pinwheel (O4B) geometry has been carried out using the first principles. The MEP surface has been used to predict the active sites for electrophilic and nucleophilic interactions in both the O4 cluster geometries.


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