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Related Concept Videos

Molecular Models02:00

Molecular 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.
Structure and Physical Properties of Alkynes02:37

Structure and Physical Properties of Alkynes

Introduction:
In nature, compounds containing both carbon and hydrogen are known as "hydrocarbons". Aliphatic hydrocarbons are compounds whose molecules contain saturated single bonds (i.e., alkanes) or unsaturated double or triple bonds. Alkenes contain carbon–carbon double bonds and have a structural formula CnH2n. Unsaturated hydrocarbons containing carbon–carbon triple bonds are called "alkynes" and are structurally represented by the formula CnH2n-2.
The simplest alkyne is ethyne, or...
Structures of Carboxylic Acid Derivatives01:28

Structures of Carboxylic Acid Derivatives

Structure of Carboxylic Acid Derivatives
Carboxylic acid derivatives contain an acyl group attached to a heteroatom such as chlorine, oxygen, or nitrogen. The carbonyl carbon and oxygen are both sp2-hybridized with an unhybridized p orbital.
The three sp2 orbitals of the carbonyl carbon form three σ bonds, one each with the carbonyl oxygen, the α carbon, and the heteroatom, whereas the other two sp2 orbitals of the carbonyl oxygen are occupied by the lone pairs. Further, the unhybridized p...
Acidity of 1-Alkynes02:42

Acidity of 1-Alkynes


The acidic strength of hydrocarbons follows the order: Alkynes > Alkenes > Alkanes. The strength of an acid is commonly expressed in units of pKa — the lower the pKa, the stronger the acid. Among the hydrocarbons, terminal alkynes have lower pKa values and are, therefore, more acidic. For example, the pKa values for ethane, ethene, and acetylene are 51, 44, and 25, respectively, as shown here.
Preparation of Alkynes: Alkylation Reaction02:27

Preparation of Alkynes: Alkylation Reaction

Introduction
Alkylation of terminal alkynes with primary alkyl halides in the presence of a strong base like sodium amide is one of the common methods for the synthesis of longer carbon-chain alkynes. For example, treatment of 1-propyne with sodium amide followed by reaction with ethyl bromide yields 2-pentyne.
Preparation of Carboxylic Acids: Hydrolysis of Nitriles01:19

Preparation of Carboxylic Acids: Hydrolysis of Nitriles

Nitriles (R–CN) can be converted into carboxylic acids (R–COOH) upon treatment with aqueous acids, i.e., upon hydrolysis of nitriles. Under base-catalyzed conditions, carboxylate anions (R–COO−) are formed.

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Related Experiment Video

Updated: May 11, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

A model potential for acetonitrile: from small clusters to liquid.

M Albertí1, A Amat, F De Angelis

  • 1IQTCUB, Departament de Química Física, Universitat de Barcelona, Barcelona, Spain. m.alberti@ub.edu

The Journal of Physical Chemistry. B
|May 21, 2013
PubMed
Summary

A new model potential accurately describes acetonitrile interactions with itself and ions. This model enhances molecular dynamics simulations for various applications, including dye-sensitized solar cells.

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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

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Last Updated: May 11, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Interactive Molecular Model Assembly with 3D Printing
06:15

Interactive Molecular Model Assembly with 3D Printing

Published on: August 13, 2020

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
06:35

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

Published on: February 15, 2016

Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Understanding intermolecular interactions is crucial for predicting chemical processes.
  • Acetonitrile is a widely used solvent in various chemical and industrial applications.
  • Accurate molecular models are essential for reliable computational simulations.

Purpose of the Study:

  • To develop a portable model potential for acetonitrile intermolecular interactions.
  • To validate the model's accuracy against experimental and ab initio data.
  • To apply the model in molecular dynamics simulations of acetonitrile systems.

Main Methods:

  • Formulation of a model potential based on polarizability and dipole moments.
  • Comparison of simulation results with ab initio calculations and experimental data.
  • Molecular dynamics simulations of liquid acetonitrile and solvated ions (Li+, Na+, K+, I-) at various temperatures.

Main Results:

  • The proposed model potential accurately represents acetonitrile-acetonitrile and acetonitrile-ion interactions.
  • Simulations using the model show good agreement with existing theoretical and experimental findings.
  • The model reveals complex phenomenology in liquid acetonitrile and its ionic solutions.

Conclusions:

  • The developed model potential is reliable for simulating acetonitrile systems.
  • This model can be used to study the impact of intermolecular forces on acetonitrile dynamics.
  • The model has potential applications in areas like dye-sensitized solar cells.