Insight into melting point differences of dinitroimidazoles and dinitropyrazoles from the perspective of intermolecular interactions-Reference-Cited by-同舟云学术

Insight into melting point differences of dinitroimidazoles and dinitropyrazoles from the perspective of intermolecular interactions

Published:2024 Issue:5 Volume:26 Page:4752-4758
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Wu Junnan¹²,Song Siwei³,Qi Xiujuan⁴,Yang Haijun¹^ORCID,Wang Yi³^ORCID

Affiliation:

1. School of Materials and Chemistry, Southwest University of Science and Technology, Mianyang, 621010, China

2. Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang, 621000, China

3. School of Astronautics, Northwestern Polytechnical University, Xi’an, 710072, China

4. School of Chemistry and Chemical Engineering, Northwestern Polytechnical University, Xi’an, 710072, China

Abstract

A linear equation relating the interaction energy and melting point was fitted by decomposing the periodic crystal structures into molecular dimers and calculating their interaction energies using Symmetry-Adapted Perturbation Theory (SAPT).

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D3CP05380F

Reference32 articles.

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2. Boiling Point and Melting Point Prediction for Aliphatic, Non-Hydrogen-Bonding Compounds

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4. Prediction of melting point for drug-like compounds via QSPR methods

5. Predicting the Melting Point of Energetic Molecules Using a Learnable Graph Neural Fingerprint Model

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