Where Can I Find a Reliable Dihedral Angle Database for Computational Chemistry?

In summary, the individual is working on a computational project that requires coordinate system transforms. They are specifically looking for dihedral angles for methyl formate, but have been unable to find this information in various databases. They are seeking a reliable source for these angles and are unsure if there is a preferred angle due to the methyl group being freely rotating. They suggest checking the Crystallographic database or the CCCBDB for ab initio and gas phase spectroscopic data.
  • #1
rmiller70015
110
1
I am working on a computational project and I need to make a series of coordinate system transforms. To do this I will need the dihedral angles for methyl formate, but I cannot find this information anywhere. I've tried the CRC handbook, NIST chemical database, and other data bases, but I can't seem to locate one. I need to know if there is a good, reliable source of dihedral angles that someone has compiled.
 
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  • #2
Can you specify (perhaps w/ a drawing or diagram) which bond you want dihedral angles for? The methyl group should be freely rotating, so I'm not sure there is a single preferred angle at standard temperature and pressure.
 
  • #3
Crystallographic database?
 
  • #4
CCCBDB does a pretty good job tabulating ab initio and gas phase spectroscopic data:

http://cccbdb.nist.gov
 

What is the Dihedral Angle Database?

The Dihedral Angle Database (DAD) is a comprehensive online repository of dihedral angles found in various molecules, including proteins, nucleic acids, and small molecules. It is used by researchers to study the structure and dynamics of these molecules.

How is the Dihedral Angle Database curated?

The Dihedral Angle Database is curated by a team of experts who manually extract and validate dihedral angle data from published literature and publicly available databases. They also use computational methods to calculate missing or ambiguous dihedral angles.

What is the significance of dihedral angles in molecular structure?

Dihedral angles, also known as torsion angles, describe the relative orientation of two planes in a molecule. They are important for understanding the conformational changes and flexibility of molecules, and can provide insight into their biological function and stability.

How can the Dihedral Angle Database be used in research?

The Dihedral Angle Database can be used to analyze and compare dihedral angles in different molecules, identify conserved patterns, and study the effects of mutations or ligand binding on dihedral angles. It can also be used to validate molecular models and refine molecular structures.

Is the Dihedral Angle Database freely accessible?

Yes, the Dihedral Angle Database is freely accessible to all researchers and the general public. No login or subscription is required to search and download data from the database. However, proper citation and acknowledgement of the source is expected when using the data for research purposes.

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