By Wavefunction, Inc

  • Category: Productivity
  • Release Date: 2012-07-14
  • Current Version: 1.4.7
  • Adult Rating: 4+
  • File Size: 184.53 MB
  • Developer: Wavefunction, Inc
  • Compatibility: Requires iOS 6.0 or later.
Score: 4
From 21 Ratings


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 Spectra and other properties calculated using quantum mechanics are available for the 5,000 molecules in the database that is included with iSpartan. 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). Spartan Parallel Suite also provides access to the full SSPD (> 250,000 molecules) via the iPad, iPhone, or iPod Touch. 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.



  • Frustrating to use

    By orgostudent 137
    I had to obtain this for a class and do not think my professor knew how much of a pain the app is. Some of the issues I have had are: to add a ring you have to tap multiple times (certain my phone is not the issue), you are only allowed to go back once, multiple taps needed to delete anything (there is tremendous room for improvement when it comes to precision), also it is unclear if the lone e- symbol represents an e- pair or is a single e-, and there are no instructional videos for the app on YouTube or spartans website. I think once these issues are fixed it will be an awesome app but for now it is very frustrating to use and time consuming. To professors it would be better to require students to obtain the pc version because the app is not well developed and lacks instructional resources.
  • Disappointed

    By Jena7373
    Paid for the app but difficult to work with. Wish I had not paid for it. I prefer the orange NMR for free for what I needed to do. Would not recommend.
  • Awesome Deal

    By VitruvianMatt
    iSpartan gives you a ton of features for a pretty cheap price. I use this app to show functional groups in 3D in my undergraduate organic lectures. The computed IR spectra, while they don't resemble what you would observe from an instrument, assign the various stretching modes to each bond type. This really is cool for demonstrating to a class why IR is useful. The NMR predictions are nice as well for showing why hydrogens and carbons have different chemical shifts. I recommend this app to anyone learning or teaching organic chemistry.
  • Powerful App @ your fingertips!

    By TheDangerousOne
    I could write a whole page if I wanted praising this software as it's by far one of the best apps I've ever used. But limited by time & space, all I'll say is if you're serious about chemistry, everything I own by Wavefunction is of the highest quality and a MUST HAVE! Every penny they ask for is worth it as these folks have gone above & beyond your wildest expectations. Ease of use & incredible accuracy can't be duplicated anywhere for what these folks ask for. As a 2nd year Organic Chemistry major, this software has taught me almost more than my instructors, & has definitely reinforced my learning. Most folks are visual & trust me, this is eye-candy! Highly recommend, you won't be disappointed. Reading some of the negative comments are completely wrong & lead me to believe they don't have this software or have ever used it. You will be impressed!!
  • One cool app

    By mwgermann
    Nice app that actually works. Nice to show IR bands and show conformer analysis.
  • Best Molecular Modeling App

    By Bagman-1
    It’s superb for structure building and display. There are some other cool features too. I highly recommend this app.
  • Meh

    By Tflyzzler
    Good depth of info but user interface is lacking. Crashes often, graphics very pixelated. Not the quality one would expect for the hefty price tag. Definitely not satisfied.
  • It's Great and Easy to Use

    By schnoman
    I have used a number of different molecular modeling programs in the teaching of chemistry at both the high school and college level. Chemistry tends to be one of those sciences that students find a bit abstract because you are dealing with concepts that students have difficulty visualizing. iSpartan allows students to construct molecules, manipulate them, and gather information like bond angles and bond lengths. Students can view molecules in a variety of formats and get a feeling for electron distribution in the molecule. If you want, you can email the molecule you have constructed to yourself in Spartan 10 format and actually create a QuickTime movie that you can include in a PowerPoint or ActivInspire flipchart, students love that. It is a great classroom tool, and it truly gets the students involved in some solid chemistry.
  • Excellent Implementation!

    By ECatPlay
    I've used several computational chemistry packages, including Spartan on a Macintosh, for years. Spartan has always had one of the easiest to use interfaces for entering chemical structures and setting up calculations. I was afraid an iPhone screen would be too small to work well for drawing complex molecules, but Wavefunction not only implemented their interface well on the iPhone, but it is in some ways easier to use! The standard iPhone move of pinching to shrink or expand a molecule, for instance, is much more intuitive than holding down the Command and Option keys as you mouse up or down. My standard extreme test for sketching a small molecule, dodecahedrane, is tricky, but doable. The tool pallet is a little cramped on the iPhone screen (at least on my 3GS), but works well. It helps to already be familiar with what Spartan can do, so you know what capabilities to look for. Keep in mind that the iSpartan App only has the ability to do Molecular Mechanics calculations (with the MMFF force field) itself, unless you also buy the iSpartan server to run on your Mac or PC. They do include the results of higher level calculations, however, for a large subset of their database of precalculated results, so you can visualize orbitals, surfaces, and spectra for many molecules you may be interested in without the server. They seem to have made a good compromise between the size of the database to include, and storage space on the iPhone: the App takes up 168 MB, which is sizable, but significantly smaller than the Audubon Guide to North American Trees, for instance.