Activity 11 | Molecular Modeling

Quantum Mechanical (QM) model

Rely on mathematical representations of the electrons and nuclei that make up the molecule

Molecular Mechanical (MM) model

Describe the interactions between the atoms of a molecule using a force field

Valence Shell Electron Pair Repulsion theory (VSEPR)

A model used to predict the geometry of molecular structures based on the idea that electron pairs around a central atom will arrange themselves as far apart as possible to minimize repulsion

0 lone pairs → 2 electron pairs

Linear (180°)

0 lone pairs → 3 electron pairs

Trigonal planar (120°)

0 lone pairs → 4 electron pairs

Tetrahedral (109.5°)

0 lone pairs → 5 electron pairs

Trigonal bipyramidal (90° and 120°)

0 lone pairs → 6 electron pairs

Octahedral (90°)

1 lone pair → 3 electron pairs

Bent

1 lone pair → 4 electron pairs

Trigonal pyramidal

1 lone pair → 5 electron pairs

Seesaw

1 lone pair → 6 electron pairs

Square pyramidal

2 lone pairs → 4 electron pairs

Bent

2 lone pairs → 5 electron pairs

T-shaped

2 lone pairs → 6 electron pairs

Square planar

3 lone pairs → 5 electron pairs

Linear

Purpose of experiment

To investigate molecular structures and properties using MolView to visualize geometries and perform energy minimization with the MMFF94 model, while comparing findings to the VSEPR theory predictions