Ab Initio Molecular Orbital Calculations as a Tool for Chemistry Guided Breeding to Create Novel Flower Colors

Session Number

Project ID: ENVR 5

Advisor(s)

Dr. Jayaraj Alappat; Ball Horticultural Company

Katie Pederson; Ball Horticultural Company

Discipline

Environmental Science

Start Date

22-4-2020 11:00 AM

End Date

22-4-2020 11:25 AM

Abstract

Flower breeders search for novel hues that do not currently exist in their germplasm and in the market. One of the most important requirements for a novel flower variety is color stability, which is determined by the molecular stability of the pigment rendering that color. Some flowers, such as orange geraniums, are particularly susceptible to fading. Ab initio molecular orbital calculations use quantum mechanics to calculate the electronic energy of a given molecule, which indicates its stability. In this project, these calculations were performed for different anthocyanins using Gaussian 16W program. Anthocyanins are made up of anthocyanidins, sugars, and acyl groups. Six anthocyanidins, three sugars, and seven acyl groups were combined to create 126 different anthocyanin molecules. Electronic energies were computed for each molecule. Increasing the number of hydroxyl and methoxy groups correlated with decreasing electronic energy which suggests increasing stability. These calculations could help breeders to optimize parent selections to design crossing blocks. As continuation of this project, progenies from crossing blocks will be evaluated for their stability using UV radiation to test/ validate the hypothesis.

Share

COinS
 
Apr 22nd, 11:00 AM Apr 22nd, 11:25 AM

Ab Initio Molecular Orbital Calculations as a Tool for Chemistry Guided Breeding to Create Novel Flower Colors

Flower breeders search for novel hues that do not currently exist in their germplasm and in the market. One of the most important requirements for a novel flower variety is color stability, which is determined by the molecular stability of the pigment rendering that color. Some flowers, such as orange geraniums, are particularly susceptible to fading. Ab initio molecular orbital calculations use quantum mechanics to calculate the electronic energy of a given molecule, which indicates its stability. In this project, these calculations were performed for different anthocyanins using Gaussian 16W program. Anthocyanins are made up of anthocyanidins, sugars, and acyl groups. Six anthocyanidins, three sugars, and seven acyl groups were combined to create 126 different anthocyanin molecules. Electronic energies were computed for each molecule. Increasing the number of hydroxyl and methoxy groups correlated with decreasing electronic energy which suggests increasing stability. These calculations could help breeders to optimize parent selections to design crossing blocks. As continuation of this project, progenies from crossing blocks will be evaluated for their stability using UV radiation to test/ validate the hypothesis.