iSpartan 1.4.10
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Paid Version
Publisher Description
iSpartan is a versatile app for molecular modeling on the iPad, iPhone, and iPod Touch. The app allows any chemist fast and easy access to computational methods that have proven reliable for a large range of molecules.
Molecules are created by two-dimensional sketching, analogous to drawing a structure on paper. The app converts the two-dimensional sketch into a three-dimensional structure. Low-energy conformations can then be calculated and their geometries be queried. 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. The database can be searched for substructures.
Conformational analysis:
• Identify the most favorable conformer
• Assess alternative energy conformers
• Present the results in a clear energy diagram
iSpartan uses the proven MMFF force field and performs conformational searching in real time.
Properties available for any molecule:
• R / S chirality
• Molecular weight
• Total surface area and polar surface area
• Molecular volume
• Log P
• Vicinal coupling constants
• Distances, angles, and torsion angles
NMR spectroscopy:
• Assign peaks in proton and carbon spectra
• Confirm or reject structure predictions
• Suggest which structure is most consistent with the data
• Explore and suggest alternative structures
iSpartan combines the results of density functional calculations (EDF2/6-31G* model) with an empirical correction to obtain highly accurate spectra. Unlike purely empirical schemes, iSpartan always fully accounts for both 3D structure (stereochemistry) and conformation.
Thermochemistry:
• Identify the best tautomer or isomer
• Assess product distributions at equilibrium
• Classify reactions as endothermic or exothermic
iSpartan obtains the total energy from DFT calculations. The heat of formation of most organic molecules can also be estimated using the highly accurate T1 thermochemical recipe.
Infrared spectroscopy:
• Assign absorption bands to functional groups
• Confirm or reject structure predictions
• Animate molecular vibrations associated with the absorption bands
The shown spectrum is based on DFT calculations and includes a scaling factor for the frequencies. Temperature effects are accounted for by broadening of the absorption bands. The result is an accurate and realistic spectrum similar to experimental data.
Molecular orbitals and electrostatic potential maps:
• Analyze frontier orbitals in order to predict reactivity
• Use electrostatic potential maps to assess selectivity, reactivity, and acid strength and to distinguish between polar (hydrophilic) and nonpolar (hydrophobic) regions
Other calculated properties:
• Partial charges of atoms
• Dipole moments
Greater productivity in chemical research through molecular modeling...this is iSpartan.
Feb 11, 2021
Version 1.4.10
Fixed iOS 14 bug discovered in version 1.4.9
About iSpartan
iSpartan is a paid app for iOS published in the Office Suites & Tools list of apps, part of Business.
The company that develops iSpartan is Wavefunction, Inc. The latest version released by its developer is 1.4.10. This app was rated by 3 users of our site and has an average rating of 3.0.
To install iSpartan on your iOS device, just click the green Continue To App button above to start the installation process. The app is listed on our website since 2021-02-11 and was downloaded 156 times. We have already checked if the download link is safe, however for your own protection we recommend that you scan the downloaded app with your antivirus. Your antivirus may detect the iSpartan as malware if the download link is broken.
How to install iSpartan on your iOS device:
- Click on the Continue To App button on our website. This will redirect you to the App Store.
- Once the iSpartan is shown in the iTunes listing of your iOS device, you can start its download and installation. Tap on the GET button to the right of the app to start downloading it.
- If you are not logged-in the iOS appstore app, you'll be prompted for your your Apple ID and/or password.
- After iSpartan is downloaded, you'll see an INSTALL button to the right. Tap on it to start the actual installation of the iOS app.
- Once installation is finished you can tap on the OPEN button to start it. Its icon will also be added to your device home screen.
