How can I use MolCalc in teaching?

Just like a pocket calculator or a symbolic math program (such as Mathematica or MAPLE), MolCalc allows one to assign "higher level" chemical problems, that are not practically possible to solve previously.

For example, one might now ask students to compute the effect of a substituent on a particular vibration, and then rationalize it using molecular orbitals. Or one might ask more open ended questions such as "build a molecule with an unusually long C-C single bond".

For more further examples and information read these blog posts, the paper or supplementary information.

Jan H. Jensen and Jimmy C. Kromann,
The Molecule Calculator: A Web Application for Fast Quantum Mechanics-Based Estimation of Molecular Properties,
Journal of Chemical Education, 2013, DOI: 10.1021/ed400164n

What is MolCalc?

MolCalc is a web interface that allows anyone to build MolCalc only allows calculations on (closed shell) molecules with only doubly occupied molecular orbitals and with less than 11 non-hydrogen atoms. small molecules and estimate molecular properties such as

• molecular structure
• heats of formation and other thermodynamic properties
• vibrational frequencies and vibrational modes
• molecular orbitals and orbital energies
• dipole moment and solvation surface

in a matter of seconds or minutes - depending on the size.

MolCalc is designed for teaching as opposed to research - specifically for assignments in which students build their own molecules and estimate their own molecular properties.

It is designed to run fast and therefore estimated molecular properties will not match experimental values exactly, and in some cases be quite different.

The idea is to have students develop a "chemical intuition" about how molecular structure affects molecular properties, without performing the underlying calculations by hand (which would be near impossible for all but the simplest chemical systems).