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Home > Press > Study to predict activation energy of ring opening using B3LYP

Abstract:
Researchers at National Nanotechnology Center (NANOTEC) in Thailand reported the performance of the mixed basis set and the ONIOM methods on the activation energy of the ring opening pericyclic reaction of substituted cyclobutenes in a research publication in the Journal of Molecular Structure: THEOCHEM entitled "Assessment of mixed basis set and ONIOM methods on the activation energy of ring opening reactions of substituted cyclobutenes."

Study to predict activation energy of ring opening using B3LYP

Thailand | Posted on November 12th, 2010

The report indicates that the B3LYP functional is more appropriate for predicting the activation energy of the ring opening reaction than the BB1K and MPWB1K functionals. However, the BB1K and MPWB1K functionals can represent the substituent effect on the activation energy as accurately as the B3LYP functional.

"When assessing the performance of the mixed basis set and the ONIOM methods with references to the experimental data and CBSQB3 results, the computational time was reduced compared to the single basis set calculation while the RMSE changes slightly" said Dr. Yuthana Tantirungrotechai, a researcher at the NANOTEC Nanoscale Simulation Laboratory. "The B3LYP functional performs better than the BB1K and MPWB1K functionals."

Collaborators on this study included the Faculty of Science at Mahidol University, Naresuan University, and Sirindhorn International Institute of Technology in Thailand.

Dr. Yuthana is currently working on the development and application of computational techniques to design nanoscale functional materials.

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About NANOTEC
Realizing the increasing importance nanotechnology can play in national development, the Royal Thai Government established the National Nanotechnology Center (NANOTEC) in 2003 as a national center under the umbrella of the National Science and Technology Development Agency (NSTDA). NANOTEC is given the tasks of formulating the national nanotechnology strategic plan as a clear and concrete roadmap for nanotechnology development. NANOTEC promotes, supports as well as conducts research and development on nano science and nanotechnology for socio-economic impacts.

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Contacts:
Media contact:
Ramjitti Indaraprasirt
Manager
International Relations Section
NANOTEC
02-564-7100 ext: 6617

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