RobertNachbar/ ConsistentForceField

(1.0.0) current version: 1.1.2 »

Ermer-Lifson CFF for alkanes, alkenes, and alkylbenzenes

Contributed by: Robert Nachbar

The ConsistentForceField paclet provides functions for computing the Ermer-Lifson consistent force field (CFF) energy, gradient vector, and Hessian matrix of alkane, unconjugated alkene, and alkyl-substituted benzene molecules using analytic derivatives. Additionally, the geometry of molecules can be optimized to find conformational minima, transition states, and higher order partial maxima. Conformational reaction coordinates can be computed and animated. Normal modes of vibration and vibrational thermodynamic functions can also be computed for stationary structures.

Installation Instructions

To install this paclet in your Wolfram Language environment, evaluate this code:
PacletInstall["RobertNachbar/ConsistentForceField"]

To load the code after installation, evaluate this code:
Needs["RobertNachbar`ConsistentForceField`"]

Paclet Guide

Examples

Basic Examples (2)

Build trans-cyclooctene:

In[1]:=

Out[1]=

In[2]:=

Out[2]=

Compute the CFF energy of the molecule:

In[3]:=

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Out[3]=

Scope (4)

Optimize the geometry of the molecule to minimize the energy:

In[4]:=

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Out[4]=

In[5]:=

Out[5]=

In[6]:=

Out[6]=

Generate a report of the contributions to the energy:

In[7]:=

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Out[7]=

Compute the twist and out-of-plane angles at the distorted double bond:

In[8]:=

Out[8]=

In[9]:=

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Out[9]=

In[10]:=

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Out[10]=

Compute the vibrational frequencies of the molecule:

In[11]:=

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Out[11]=

Publisher

Robert Nachbar

Disclosures

Wolfram Language built-in symbols
Learn More »

Compatibility

Wolfram Language Version 14

Version History

1.1.2 – 15 October 2024
1.1.1 – 15 October 2024
1.1.0 – 06 June 2024
1.0.1 – 26 March 2024
1.0.0 – 25 March 2024

License Information

MIT License

Paclet Source

Definition Notebook »

Source Metadata

Citation:
- Ermer, O., & Lifson, S. (1973). Consistent force field calculations. III. Vibrations, conformations, and heats of hydrogenation of nonconjugated olefins. Journal of the American Chemical Society, 95(13), 4121-4132.
- Ermer, O. (1976). Calculation of molecular properties using force fields. Applications in organic chemistry. In Structure and Bonding, vol 27 (pp. 161-211). Berlin, Heidelberg: Springer Berlin Heidelberg.
- Ermer, O. (1981). Aspekte von Kraftfeldrechnungen. Munich, Wolfgang Bauer Verlag.
- Nachbar, R. B. (2012). Demonstrations for Organic Chemistry—Conformational Analysis of Linear and Cyclic Alkanes. Wolfram Technology Conference, Champaign, IL.