A computational study of thermophysical, HOMO, LUMO, vibrational spectrum and UV-visible spectrum of cannabicyclol (CBL), and cannabigerol (CBG) using DFT

Document Type: Original Article

Authors

1 Department of Physics, European University of Bangladesh, Dhaka-1216, Bangladesh

2 Department of Chemistry, European University of Bangladesh, Dhaka-1216, Bangladesh

3 Department of Biochemistry and Molecular Biology, University of Chittagong, Chittagong, Hathazari-4334, Bangladesh

Abstract

Cannabicyclol, also called CBL, is one of the least known and studied isomer of cannabinoids in the cannabis plant, and it is the precursor of the different cannabinoids found in marijuana plant having with widespread medicinal use. In this work, the thermophysical properties of CBL such as, free energy, entropy, dipole moment, binding energy, nuclear energy, electronics energy, and heat of formation were estimated using density functional theory for developing use as pharmaceutical pursues. In addition, the chemical reactivity properties including highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), HOMO-LUMO gap, ionization potential, electronegativity, hardness, softness, and electron affinity were evaluated. It was found that, the magnitude of HOMO was -8.98 and -8.53, LUMO was 0.19, -0.31 and HOMO –LUMO gap was -9.17 and -8.22 eV of CBL and CBG, respectively. The vibrational spectrum and electronics spectrum were simulated for identification and characterization. These studies provided a proper and predictable data for further use in any chemical and pharmaceutical purpose.

Graphical Abstract

A computational study of thermophysical, HOMO, LUMO, vibrational spectrum and UV-visible spectrum of cannabicyclol (CBL), and cannabigerol (CBG) using DFT

Keywords

Main Subjects


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Articles in Press, Accepted Manuscript
Available Online from 01 August 2019
  • Receive Date: 16 June 2019
  • Revise Date: 12 July 2019
  • Accept Date: 12 July 2019