Open AccessMolecular Structure, Homo-Lumo and Vibrational Analysis Of Ergoline By Density Functional Theory
Author(s) -
Bhawani Datt Joshi,
Ghanshyam Thakur,
Manoj Kumar Chaudhary
Publication year - 2021
Publication title -
vaijñānika jagat
Language(s) - English
Resource type - Journals
ISSN - 1996-8949
DOI - 10.3126/sw.v14i14.34978
Subject(s) - density functional theory , basis set , time dependent density functional theory , homo/lumo , computational chemistry , chemistry , natural bond orbital , atomic orbital , potential energy surface , molecular orbital , basis (linear algebra) , molecule , chemical physics , molecular physics , physics , electron , quantum mechanics , mathematics , geometry , organic chemistry
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.