iSpartan App for the iPad, iPhone, and iPodTouch.
NOW AVAILABLE!
Click here to purchase iSpartan on iTunes.
Click here to view the brochure (pdf).


iSpartan is a powerful molecular modeling app developed for the iPad, iPhone, and iPodTouch. iSpartan provides information important to chemists based on computational methods that have proven reliable for quality results. Click here to order.

iSpartan creates molecules as familiar 2D sketches, directly converts these into 3D structures, and calculates low energy conformations. Atomic and molecular properties, NMR and infrared spectra, molecular orbitals and electrostatic potential maps are available from a 5,000 molecule subset of the Spartan Spectra and Properties Database (SSPD). The database may also be searched by substructure. Properties, spectra and graphical models of molecules in the SSPD subset are available for examination.

Conformational Analysis
  • Identify most favorable conformer
  • Estimate energies of alternate conformers
  • Data presented in an easy to read conformer energy diagram
  iSpartan uses the successful MMFF force field and performs conformational searching in real time on the iPad, iPhone, or iPodTouch.

Properties
  • R/S chirality • LogP
  • Weight • Vicinal coupling constants
  • Area and Polar Surface Area • Measure distances, angles, and dihedral angles
  • Volume    
  Items above are available for any molecule. Spectra and properties enumerated below are available only for molecules in the 5,000 entry subset of the SSPD included with the app Extension to any molecule is provided by seamless connection to iSpartan Server (running under Windows or Macintosh). This allows for access to the full SSPD (~165,000 molecules) and to the computational engines used to produce the data in the SSPD. For molecules not included in the database, connection to iSpartan Server supports calculation of structures, properties, and spectra for user generated molecules from the iPad, iPhone, and iPodTouch.

NMR Spectroscopy
  • Assign proton and carbon NMR spectra
  • Confirm or challenge structure predictions based on NMR
  • Suggest which structure best fits NMR data
  • Explore and suggest alternative structures
  iSpartan combines results from a density functional calculation (EDF2/6-31G* model) with an empirical correction scheme to provide highly accurate proton and carbon spectra. Unlike purely empirical schemes, iSpartan accounts for both 3D structure (stereochemistry) and conformation.

Thermochemistry
  • Identify best tautomer or isomer
  • Estimate equilibrium product distributions
  • Determine if reaction is endothermic or exothermic
  iSpartan provides total energies from density functional calculations and for most organic molecules also provides an estimated heat of formation using the highly accurate T1 thermochemistry recipe.

Infrared Spectroscopy
  • Associate lines in an IR spectrum with functional groups
  • Confirm or challenge structure predictions based on IR
  • Animate molecular vibrations associated with peaks in spectrum
  iSpartan scales frequencies obtained from a density functional calculation and in addition broadens the lines to account for finite temperature. What results is an accurate and realistic representation of an experimental IR spectrum.

Molecular Orbitals and Electrostatic Potential Maps
  • Use shape/location of frontier orbitals to anticipate reactivity
  • Use electrostatic potential maps to assess selectivity, reactivity, relative acidity, and distinguish polar or hydrophilic from non-polar hydrophobic regions in a molecule

Additional Properties
  • Chemical shifts
  • Atomic charges
  • Heat of formation
  • Dipole moment
   
  iSpartan provides quality molecular modeling tools for research chemists. Click here to order on iTunes.