2017 Fiscal Year Final Research Report
Rational design of organocatalysts with a DFT-based conformational search
| Project/Area Number |
15K05431
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (C)
|
| Allocation Type | Multi-year Fund |
|---|
| Section | 一般 |
|---|
| Research Field |
Organic chemistry
|
|---|
| Research Institution | Fukuoka Institute of Technology (2017)
Kyushu University (2015-2016) |
|---|
Principal Investigator |
|
|---|
| Project Period (FY) |
2015-04-01 – 2018-03-31
|
| Keywords | 有機分子触媒 / 配座解析 / 密度汎関数法 |
|---|
| Outline of Final Research Achievements |
Asymmetric organocatalysis is one of the most useful methods for a wide variety of enantioselective transformation because of operational simplicity, mild reaction conditions, and the environmentally benign nature of the reaction.1-3 Unlike traditional metal-based catalysts with well-defined metal-ligand coordination, non-covalent interactions, such as hydrogen-bonding interactions, van der Waals interactions, and electrostatic interactions, play a central role in controlling the stereochemical outcome of the organocatalysts. A conformational search program for finding low-energy conformations of large noncovalent complexes has been developed. Quantitatively reliable semiempirical quantum mechanical PM6-DH+ method, which is able to accurately describe noncovalent interactions at a low computational cost, was employed in contrast to conventional conformational search programs in which molecular mechanical methods are usually adopted.
|
| Free Research Field |
理論化学
|
