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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Computational Study on Ring Saturation of 2-Hydroxybenzaldehyde Using Density Functional Theory.

Anand Mohan Verma¹, Kushagra Agrawal¹, Nanda Kishore¹

¹Department of Chemical Engineering, Indian Institute of Technology Guwahati, Guwahati, Assam 781039, India.

|August 29, 2019

Summary

This summary is machine-generated.

Upgrading bio-oil is crucial for fuel applications. This study models 2-hydroxybenzaldehyde ring saturation, finding cyclohexane production requires less activation energy than cyclohexanone.

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Molecular Orbital MO Theory: Predicting Geometry of Transition Metal Complexes

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Area of Science:

Chemical Engineering
Computational Chemistry
Renewable Energy

Background:

Bio-oil from lignocellulosic biomass pyrolysis has poor fuel quality due to oxygenated compounds.
Upgrading bio-oil is necessary for use as transportation fuel.
Bio-oil is also a source of valuable specialty chemicals like 5-HMF and levulinic acid.

Purpose of the Study:

To investigate the ring saturation of 2-hydroxybenzaldehyde, a model phenolic compound from bio-oil.
To determine the reaction pathways and energy requirements for producing cyclohexane and cyclohexanone.
To compare the activation energies for cyclohexane and cyclohexanone production.

Main Methods:

Density Functional Theory (DFT) calculations were employed.
Geometry optimization, vibrational frequency, and intrinsic reaction coordinate calculations were performed using B3LYP/6-311+g(d,p).
Single point energy calculations utilized M06-2X/6-311+g(3df,2p)//B3LYP/6-311+g(d,p) for accurate energy predictions.

Main Results:

The dehydrogenation of the formyl group in 2-hydroxybenzaldehyde was identified as the least energy-intensive bond cleavage.
Cyclohexane production was found to have a lower activation energy compared to cyclohexanone production.
Various intermediate products were identified during the ring saturation process.

Conclusions:

The study provides insights into the catalytic upgrading of phenolic compounds in bio-oil.
Understanding reaction energetics can guide the development of efficient pathways for producing valuable chemicals like cyclohexane.
DFT calculations are a valuable tool for predicting reaction feasibility and optimizing chemical processes for bio-oil valorization.