Related Experiment Video
Updated: May 21, 2026
05:34
Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
Published on: June 6, 2025
Quantification of "fuzzy" chemical concepts: a computational perspective
Jérôme F Gonthier1, Stephan N Steinmann, Matthew D Wodrich
1Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.
Chemical Society Reviews
|June 5, 2012
Summary
This review quantifies fuzzy chemical concepts like atomic charges and chemical bonds using computational methods. It highlights how these schemes deepen our chemical understanding despite methodological discrepancies.
Area of Science:
- Computational Chemistry
- Theoretical Chemistry
- Quantum Chemistry
Background:
- Chemists use qualitative concepts like atomic charges and chemical bonds.
- These concepts lack precise quantitative definitions but are crucial for understanding chemical behavior.
- Existing computational methods for these concepts often yield conflicting interpretations.
Purpose of the Study:
- To provide an overview of computational schemes for quantifying key chemical concepts.
- To analyze the strengths and weaknesses of various methodologies for chemical bonding, atomic charges, (hyper)conjugation, and molecular strain.
- To offer guidelines for selecting appropriate computational schemes based on recent literature examples.
Main Methods:
- Review of computational schemes for quantifying chemical concepts.
- Analysis of existing methodologies for atomic charges, chemical bonds, (hyper)conjugation, and molecular strain.
- Illustrative examples from recent chemical literature.
Main Results:
- Identification of computational schemes for quantifying debated chemical concepts.
- Demonstration of how these schemes enhance the depiction of molecules and fundamental chemical understanding.
- Highlighting discrepancies arising from numerous, varied methodologies.
Conclusions:
- Computational quantification of chemical concepts deepens molecular understanding.
- Awareness of methodological strengths and weaknesses is crucial for accurate interpretation.
- Further research and standardization of methods are needed to resolve discrepancies.
Related Concept Videos
02:00Molecular Models
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
00:59Uncertainty: Overview
In analytical chemistry, we often perform repetitive measurements to detect and minimize inaccuracies caused by both determinate and indeterminate errors. Despite the cares we take, the presence of random errors means that repeated measurements almost never have exactly the same magnitude. The collective difference between these measurements - observed values - and the estimated or expected value is called uncertainty. Uncertainty is conventionally written after the estimated or expected value.
01:05Estimation of the Physical Quantities
On many occasions, physicists, other scientists, and engineers need to make estimates of a particular quantity. These are sometimes referred to as guesstimates, order-of-magnitude approximations, back-of-the-envelope calculations, or Fermi calculations. The physicist Enrico Fermi was famous for his ability to estimate various kinds of data with surprising precision. Estimating does not mean guessing a number or a formula at random. Instead, estimation means using prior experience and sound...
01:13SI Units: 2019 Redefinition
Measurement is an indispensable part of analytical chemistry. The result of measurement helps quantify a substance's physical property and compare it with the physical property of another substance. Each measurement comprises two components - a number indicating the magnitude and a unit of measurement as a standard for comparison. Further, the same quantity can be measured using different units of measurement, which leads to differences in magnitude.
A standard set of units has been defined to...
A standard set of units has been defined to...
02:48Expressing Solution Concentration
A solute is a component of a solution that is typically present at a much lower concentration than the solvent. Solute concentrations are often described with qualitative terms such as dilute (of relatively low concentration) and concentrated (of relatively high concentration).
Concentrations may be quantitatively assessed using a wide variety of measurement units, each convenient for particular applications. Molarity (M) is a useful concentration unit for many applications in chemistry.
Concentrations may be quantitatively assessed using a wide variety of measurement units, each convenient for particular applications. Molarity (M) is a useful concentration unit for many applications in chemistry.
01:01Polymers: Defining Molecular Weight
Unlike small molecules with definite molecular weights, polymers are a mixture of individual polymer chains of varying lengths, each with a unique molecular weight. So, the molecular weight of a polymer is expressed as an average value based on the average size of the polymer chains. The two most common forms of averages used for polymers are the number average molecular weight and weight average molecular weight.
The number average molecular weight (Mn) is the summation of the number...
The number average molecular weight (Mn) is the summation of the number...