Transition State Calculation

Transcript

Transition State Calculation Service What’s a transition state? A transition state is a very short-lived configuration of atoms at a local energy maximum in a reaction-energy diagram, or reaction coordinate.  A transition state has partial bonds, an extremely short lifetime (measured in femtoseconds), and cannot be isolated. Note: Don't confuse a transition state with an intermediate. An intermediate is a species at an energy minimum in a reaction coordinate, and is (in theory) isolable. Carbocations and free-radicals are examples of intermediates. Overall solutions Transition state search is a very important content in computational chemistry, which studies the kinetic information of chemical reactions. The transitional search service provided by CD ComputaBio mainly includes the following steps:  Step 1: Give a reasonable initial guess about the transition state structure.  Step 2: We use the method provided by the program to find the transition state to search.  Step 3: Confirm whether the structure obtained is a transition state structure.  Step 4: Confirm whether the transition state is connected to the reactant and the desired product. Before starting the calculation, you need to know:  The key to a successful TS search is that your initial geometry must be very similar to the expected TS, otherwise the algorithm will not be able to find it.  After the calculation, you will get the starting geometry, which may be because your initial geometry is too close to the starting geometry in structure (and possibly in energy).  You need to provide a more accurate initial guess structure to succeed. CD ComputaBio can offer you but not limited to:  QM/MM computing service  Density functional theory calculation  Molecular electrostatic potential (MEP) calculation  Natural bond orbit analysis (NBO) service CD ComputaBio' transition state calculation service can significantly reduce the cost of later experiments. Transition state calculation service is a personalized and customized innovative scientific research service. Each project needs to be evaluated before the corresponding analysis plan and price can be determined. If you want to know more about service prices or technical details, please feel free to contact us.