Why we use computational chemistry over experimental work in this era?

 Why we use computational chemistry over experimental work?

We use computational chemistry to understand, predict, and design chemical systems using computers, often reducing the need for expensive and time-consuming laboratory experiments.

Main Reasons for Using Computational Chemistry

1.      Prediction of Molecular Properties
We can predict

Ø  Molecular structure

Ø  Stability and energy

Ø  Band gap

Ø  Spectra (IR, UV-Vis, NMR)

2.      Save Time and Cost
Instead of synthesizing many compounds, simulations help select the best candidates first, saving chemicals, time, and money.

3.      Study Mechanisms
Some reactions are difficult to observe experimentally. Computational methods help understand:

Ø  Reaction pathways

Ø  Transition states

Ø  Reaction energies.

4.      Design New Materials
Used in designing:

Ø  Solar cell materials

Ø  Battery materials

Ø  Catalysts

Ø  Nanomaterials.

5.      Drug Design
Helps predict how drugs interact with proteins using:

Ø  Docking

Ø  Molecular dynamics

Ø  Binding energy calculations.

6.      Study Systems Difficult to Experimentally Handle

Ø  Very high temperature or pressure systems

Ø  Toxic or unstable compounds

Ø  Short-lived intermediates.