iSpartan 1.4.10

iSpartan is a versatile tool for molecular modeling available on iPad, iPhone, and iPod Touch devices. The application offers chemists quick and easy access to computational methods that have demonstrated reliability across a broad spectrum of molecules.

Molecular structures are crafted through two-dimensional sketching, mirroring the traditional process of drawing on paper. iSpartan automatically converts these sketches into detailed three-dimensional structures. Users can calculate low-energy conformations and analyze their geometries efficiently. Additionally, there is a database of 5,000 molecules sourced from the Spartan Spectra and Properties Database (SSPD) that provides access to NMR and IR spectra, molecular orbitals, electrostatic potential maps, and various other atomic and molecular properties. This repository allows users to search for specific substructures.

Key Features of iSpartan:

• Conformational Analysis: Identify optimal conformers, evaluate alternative energy conformations, and visualize results through energy diagrams.
• Utilization of MMFF force field for real-time conformational searching.
• Property Evaluation: Access essential properties for any molecule such as chirality, molecular weight, surface area metrics, log P values, coupling constants, and geometric parameters.
• Quantum Mechanics Calculations: Perform quantum chemistry calculations for common organic molecules using the Spartan Parallel Suite program (requires separate installation), enabling access to the complete SSPD (> 250,000 molecules).
• NMR Spectroscopy: Assign peaks in proton and carbon spectra, validate structure predictions, suggest consistent structures based on data analysis, and explore alternative structural possibilities.
• Thermochemistry: Determine optimal tautomers or isomers, evaluate product distributions at equilibrium, and differentiate endothermic versus exothermic reactions based on accurate DFT calculations.
• Infrared Spectroscopy: Assign absorption bands to functional groups, animate molecular vibrations associated with absorption bands, and present realistic spectra with regards to temperature effects using DFT calculations.
• Molecular Orbitals & Electrostatic Potential Maps: Analyze frontier orbitals for predicting reactivity and utilize electrostatic potential maps to evaluate selectivity, reactivity patterns, acid strength, and hydrophobicity/hydrophilicity distinctions.

iSpartan aims to enhance productivity in chemical research through advanced molecular modeling capabilities.