Solve Lone Pair & Coordination Bonding Issues in Hyperchem 8.0

  • Thread starter opuktun
  • Start date
In summary, the conversation discusses the possibility of running an ab initio calculation on molecules with lone pair, but the individual keeps receiving an error regarding the basis file. They also inquire about the possibility of showing coordination bonding in Hyperchem and mention seeking advice from experts or forums.
  • #1
opuktun
28
0
1. Is it possible to run an ab initio calculation on molecules with lone pair?
I keep getting "basis file does not contain any definitons for element with atomic number 0"

2. Is there a way to show coordination bonding in hyperchem?

Thanks.
 
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  • #2
Never heard of this software , is it similar to SPARC?
 
  • #3
I don't know. I have never used SPARC before.

Hyperchem's a modeling software, with official website here: http://www.hyper.com/

Any gurus around? :(
 
  • #4
Gokul is on the inorganic side , he may know of this software , we have physical chemists here however it seems that they haven't been around ; also check out the CHEM E forums or one of the advanced physics forums.
 

Related to Solve Lone Pair & Coordination Bonding Issues in Hyperchem 8.0

1. What is Hyperchem 8.0 and how does it help with solving lone pair and coordination bonding issues?

Hyperchem 8.0 is a molecular modeling software that allows scientists to visualize and manipulate chemical structures. It has tools specifically designed to help with solving lone pair and coordination bonding issues, such as the ability to adjust bond lengths and angles, and to add or remove lone pairs.

2. Can Hyperchem 8.0 be used for any type of molecule or only specific ones?

Hyperchem 8.0 can be used for a wide range of molecules, including organic, inorganic, and polymeric compounds. It also has features for modeling biological molecules such as proteins and DNA.

3. How does Hyperchem 8.0 handle coordination bonding issues in metal complexes?

Hyperchem 8.0 has a specialized feature for modeling coordination bonds in metal complexes. It allows the user to specify the metal ion and its preferred coordination number, and then automatically calculates the correct bond angles and lengths for the surrounding ligands.

4. Does Hyperchem 8.0 have any tools for predicting the stability of coordination bonds?

Yes, Hyperchem 8.0 has a feature called "Bond Scanning" which allows the user to scan through a range of bond lengths and angles to determine the most stable configuration for a coordination bond. This can be useful for predicting the strength of a bond or identifying potential issues with coordination bonding in a molecule.

5. Can Hyperchem 8.0 be used to optimize the geometry of a molecule with lone pair and coordination bonding issues?

Yes, Hyperchem 8.0 has a geometry optimization tool that can be applied to molecules with lone pair and coordination bonding issues. This tool uses algorithms to minimize the energy of the molecule and adjust bond lengths and angles for a more stable geometry.

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