#Itab spartan image full

ISpartan combines the results of density functional calculations (EDF2/6-31G* model) with an empirical correction to obtain highly accurate spectra.

Explore and suggest alternative structures.

Suggest which structure is most consistent with the data.

Confirm or reject structure predictions.

Assign peaks in proton and carbon spectra.

#Itab spartan image full

Spartan Parallel Suite also provides access to the full SSPD (> 250,000 molecules) via the iPad, iPhone, or iPod Touch. For common organic molecules, quantum chemistry calculations can be carried out if the Spartan Parallel Suite program is installed (separate product available for Windows or Macintosh). Spectra and other properties calculated using quantum mechanics are available for the 5,000 molecules in the database that is included with iSpartan. Total surface area and polar surface area.ISpartan uses the proven MMFF force field and performs conformational searching in real time. Present the results in a clear energy diagram.

The database can be searched for substructures. A database of 5,000 molecules (a subset of the Spartan Spectra and Properties Database, SSPD) can furthermore be accessed to obtain NMR and IR spectra, molecular orbitals, electrostatic potential maps, and other atomic and molecular properties. Low-energy conformations can then be calculated and their geometries be queried. The app converts the two-dimensional sketch into a three-dimensional structure. Molecules are created by two-dimensional sketching, analogous to drawing a structure on paper.

The app allows any chemist fast and easy access to computational methods that have proven reliable for a large range of molecules. ISpartan is a versatile app for molecular modeling on the iPad, iPhone, and iPod Touch.