Accurate 3D Modeling of User Inputted Molecules Using a Hill- Climbing Algorithm Ben Parr Period 6

Introduction Create program to let users easily and intuitively create simple molecules (i.e. not macromolecules)‏  Water (H 2 O)‏  Benzene (C 6 H 6 )‏  Nicotine (C 10 H 14 N 2 )‏ Have the program position the atoms correctly Easy viewing for a better understanding of the geometry of molecules

Background Understanding the geometry of molecules is extremely helpful Buying molecule modeling sets for every student in an introductory chemistry is too costly Some software similar to my project is also costly No real feasible option for beginner chemistry students

Current State All graphics and user interface implemented Graphics  Atoms Represented by spheres Correct size relative to each other (empirical values derived by J.C. Slater and published in The Journal of Chemical Physics)‏ Significant elements (hydrogen, nitrogen, carbon, etc.) have different colors  Bonds Represented by cylinders Single, double and triple bonds implemented

Current State User Interface  Create atoms/bonds while running program  Choose what element you want to draw through menu system  Select atoms/bonds  Delete atoms/bonds  User positioning of atoms  Rotate and zoom model  Import / Export model

What's Next “Check” molecule  Are there too many bonds on an atom?  Are all atoms connected to each other?  etc. Start working on hill-climbing algorithm  Correctly orient the atom  Use bond length data derived from experiments  Take lone electron pairs into account For example: lone pairs on water make it non-linear