Molecular Structure, Homo-Lumo and Vibrational Analysis Of Ergoline By Density Functional Theory

Authors

  • Bhawani Datt Joshi Siddhanath Science Campus, Tribhuvan University, Mahendranagar, Nepal
  • Ghanshyam Thakur Amrit Science Campus, Tribhuvan University, Kathmandu, Nepal
  • Manoj Kumar Chaudhary Tribhuvan University, Kirtipur, Kathmandu, Nepal

DOI:

https://doi.org/10.3126/sw.v14i14.34978

Keywords:

Ergoline, ab initio, Vibrational spectroscopy, Density function theory

Abstract

In this work, quantum chemical study on a natural product ergoline has been presented using density functional theory (DFT) employing 6-311++G(d,p) basis set. A complete vibrational assignment has been performed for the theoretical FT-IR and Raman wavenumbers along with the potential energy distribution (PED) with the result of quantum chemical calculations. The structure–activity relationship has been interpreted by mapping electrostatic potential surface (MEP). Graphical representation of frontier molecular orbitals with their energy gap have been analyzed theoretically for both the gaseous and solvent environment employing time dependent density functional theory (TDDFT) employing 6-31G basis set.

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Published

2021-02-15

How to Cite

Joshi, B. D., Thakur, G., & Chaudhary, M. K. (2021). Molecular Structure, Homo-Lumo and Vibrational Analysis Of Ergoline By Density Functional Theory. Scientific World, 14(14), 21–30. https://doi.org/10.3126/sw.v14i14.34978

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