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Introduction to Functional Groups

Introduction to Functional Groups

Functional groups are group of atoms with specific chemical properties that occur within organic molecules and sometimes denoted as “R”. Functional groups are found along the carbon backbone of macromolecules can form chains or rings of carbon atoms. Functional groups can “functionalize” a compound by enabling it to adopt different physical and chemical properties.
Types of common functional groups
The table below summarizes some of the major functional groups in organic chemistry....

Overview of Advanced Functional Groups

Overview of Advanced Functional Groups

Functional groups are groups of atoms with specific chemical properties that occur within organic molecules and are sometimes denoted as “R”. Functional groups can “functionalize” a compound by enabling it to adopt different physical and chemical properties.
Types of Advanced Functional Groups
The table below summarizes some of the major functional groups in organic chemistry.

Overview of Functional Groups

Overview of Functional Groups

Functional groups are a group of atoms with characteristic properties, which when linked to the carbon skeleton of a molecule, alter the properties of that molecule. For example, certain functional groups will make a molecule hydrophilic, whereas others will make them hydrophobic. These functional groups are an indispensable part of organic chemistry and important components of biological molecules, such as carbohydrates, proteins, lipids, and nucleic acids. Each functional group is a unique...

Functional Groups

Functional Groups

Functional Groups

Functional Groups

Functional Groups

Functional Groups

Functional groups are a group of atoms with characteristic properties, which when linked to the carbon skeleton of a molecule, alter the properties of that molecule. For example, the presence of certain functional groups on a molecule will make them hydrophilic, whereas others will make them hydrophobic. These functional groups are an indispensable part of organic chemistry and important components of biological molecules, such as carbohydrates, proteins, lipids, and nucleic acids. Each...

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Updated: Mar 29, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Functional Group Basis Sets.

Benjamin G Janesko¹, David Yaron¹

¹Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213.

Journal of Chemical Theory and Computation

|December 8, 2015

Summary

This summary is machine-generated.

New functional group (FG) basis sets reduce computational cost for molecular calculations. These FG basis sets maintain accuracy similar to traditional methods while using fewer functions, especially for spectator groups.

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Area of Science:

Computational chemistry
Quantum chemistry
Theoretical chemistry

Background:

Electronic properties of molecular functional groups are generally conserved.
Current atomic basis sets do not account for functional group specific electronic environments.
This leads to redundant computational expense in ab initio calculations.

Purpose of the Study:

To develop and validate functional group (FG) specific basis sets.
To reduce the computational cost of ab initio calculations.
To maintain accuracy comparable to traditional atomic basis sets.

Main Methods:

Constructing FG basis functions by contracting parent atomic basis sets.
Obtaining contraction coefficients via electron density calculations and principal component analysis.
Parametrizing FG basis sets for -OH and -CH- functional groups.

Main Results:

FG basis sets provide accuracies similar to parent atomic basis sets.
FG basis sets utilize a smaller number of basis functions.
Demonstrated utility in Density Functional Theory (DFT) calculations.

Conclusions:

FG basis sets offer a computationally efficient alternative for molecular calculations.
They are particularly useful for treating spectator groups in mixed basis calculations.
Potential for broad application in various computational chemistry contexts.