Computational Chemistry

Expert computational chemistry services for a wide range of molecular structure and property calculations.

State-of-the-art computational chemistry software can be used to accurately calculate molecular properties. Many of these properties mirror those that can be measured experimentally. Through careful selection of methodology, the results of calculations can be used to predict molecular features, interpret experimental data, and understand molecular effects and behaviour. Intertek provides commercial computational chemistry services to customers on a contract basis. We possess the hardware and software platforms, and the expertise in selecting the best methodology, setting up and running calculations. We interpret the results, leaving you free to think about how the results fit into the bigger scientific picture.

Molecular Structure and Interactions:

• Molecular geometry optimisation - determine the form of the structure that is most energetically favourable
• Conformational energetics - based on relative energies, determining how likely it is other forms will exist
• Effect of state on geometries and energetics - gas phase vs. solution vs. solid state

The results of these calculations provide an insight into structural properties, including molecular flexibility, isomerisation, tautomerism, solvation, aggregation and complexation.

Molecular Property Calculations:

• Physical Property Prediction  - including pK_a (dissociation constant), logP (partition coefficient, K_ow), logD and aqueous solubility
• Molecular stability / molecular reactivity - susceptibility to attack by nucleophiles, electrophiles and radicals
• Excited State Property Prediction - including electronic transition energies and probabilities
• Excited state reactivity
• Magnetic property prediction - dipoles, multipoles and NMR shielding
• Vibrational property prediction - normal mode frequencies and activities

The results of these calculations can be used to help understand properties, including ionisation, solubility, chromatographic separation, reactivity, degradation mechanisms, colour, UV/vis, nuclear magnetic resonance (NMR), infrared (IR) and Raman spectroscopies, and vibrational circular dichroism (VCD).

Contact us to see how Intertek can help your organization with Computational Chemistry.