Issue 43, 2020

Mining the Cambridge Database for theoretical chemistry. Mi-LJC: a new set of Lennard-Jones–Coulomb atom–atom potentials for the computer simulation of organic condensed matter

Abstract

A set of 377 crystal structures extracted from the Cambridge Structural Database and matched to the experimental sublimation enthalpies of the corresponding materials is used to calibrate a new intermolecular potential field for organic compounds. The scheme includes usual R−6R−12 Lennard-Jones dispersion–repulsion terms, with parameters for C, H, N, O, S and the halogens, fully transferable and unique for each atomic species without distinction among the hybridization states of carbon, or among valence states like carbonyl or ether oxygen or aza, nitro or nitrile nitrogen. This great economy in the number of parameters is countered by the need for using accurate coulombic terms over atomic point charges derived for each molecule from the fitting of the electrostatic potential (ESP method) of an ab initio MP2/6-31G** wavefunction. The potential scheme so derived, called Mi-LJC (Milano Lennard-Jones Coulomb), is able to reproduce the 377 sublimation enthalpies by the calculated lattice energies with an average percent deviation of 5% and a rmsd of 6.7 kJ mol−1. The potential scheme is also tested and proved applicable for the Monte Carlo simulation of some organic liquids, as well as for the molecular dynamic simulation of liquids and crystals.

Graphical abstract: Mining the Cambridge Database for theoretical chemistry. Mi-LJC: a new set of Lennard-Jones–Coulomb atom–atom potentials for the computer simulation of organic condensed matter

Supplementary files

Article information

Article type
Paper
Submitted
04 Marts 2020
Accepted
27 Apr. 2020
First published
27 Apr. 2020

CrystEngComm, 2020,22, 7350-7360

Mining the Cambridge Database for theoretical chemistry. Mi-LJC: a new set of Lennard-Jones–Coulomb atom–atom potentials for the computer simulation of organic condensed matter

A. Gavezzotti, L. Lo Presti and S. Rizzato, CrystEngComm, 2020, 22, 7350 DOI: 10.1039/D0CE00334D

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements