Experimental and Computational Study on the Effects of High Pressure on the Crystal Structure of Boron Nitrilotriacetate

Abstract:

Herein, we report the structural changes occurring to the molecule of boron nitrilotriacetate and its interactions when the crystal is under compression. A special focus is on the intermolecular interactions involving the carbonyl groups. In fact, these short-range contacts may anticipate cooperative addition reactions that could eventually lead to a polymer. However, X-ray diffraction experiments do not evidence any polymerization at least up to 16 GPa, due to competing interactions. In this work, we use and illustrate several theoretical tools to investigate the variable nature of the intermolecular interactions and their changes upon compression.

SEEK ID: https://publications.h-its.org/publications/1766

DOI: 10.1021/acs.cgd.2c01532

Research Groups: Computational Carbon Chemistry

Publication type: Journal

Journal: Crystal Growth & Design

Citation: Crystal Growth & Design 23(4):2745-2754

Date Published: 5th Apr 2023

Registered Mode: by DOI

Authors: Fabio Montisci, Michelle Ernst, Piero Macchi

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Citation
Montisci, F., Ernst, M., & Macchi, P. (2023). Experimental and Computational Study on the Effects of High Pressure on the Crystal Structure of Boron Nitrilotriacetate. In Crystal Growth & Design (Vol. 23, Issue 4, pp. 2745–2754). American Chemical Society (ACS). https://doi.org/10.1021/acs.cgd.2c01532
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Created: 12th Jan 2024 at 13:48

Last updated: 5th Mar 2024 at 21:25

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