The intrinsic reaction coordinate (IRC) is an important concept in the study of chemical reactions in quantum chemistry, providing a unique connection from a given transition structure to local minima on the reactant and product sides, describing the optimal trajectory of the chemical process in terms of structural changes without considering thermal motion factors. This allows complex multi-step mechanisms to be easily understood as a simple set of basic reaction steps.
Alfa Chemistry is committed to providing chemical researchers with comprehensive and accurate chemical reaction IRC calculation services. IRC calculations are the most conclusive method for confirming that the correct transition state has been discovered and have been frequently used for quantum chemical research and prediction of chemical reaction pathways.
Alfa Chemistry mainly uses quantum chemistry and molecular mechanics to calculate reaction transition states. We use calculation software 'Gaussian09/16' to provide the following high-quality and fast services:
|Project Name||Intrinsic Reaction Coordinate Calculation Service|
|Deliverables||We provide our clients with IRC analysis results and all raw data.|
|Samples Requirement||Our services require specific requirements from you.|
|Timeline Decide||According to customers' needs|
|Price||Please contact us for an inquiry|
IRC calculations require initial force constants to be performed. You must somehow provide these to Alfa Chemistry for calculation. Or customers can choose our additional transition state calculation service to obtain the structure of the transition state and the hessian (force constants) for that transition state. By default only the energy and reaction coordinates are reported for each point on the path; if geometric parameters along the path are required, let us know in advance.
Gaussian09/16 supports a variety of methods for generating IRC calculations, the three main ones are as follows.
Fig 1. Intrinsic reaction coordinate (IRC) for the dyotropic interconversion of D / L -1,2-diphenyl-1,2-dibromoethane, computed at the B3LYP/6-311g level with a continuum solvent correction for benzene. (Braddock C, et al. 2012)
IRC calculations provide an efficient way to optimize chemical reaction processes. Our personalised full service will meet your innovative learning needs. If you are interested in our services, please feel free to contact us. We are happy to work with you and witness your success!