Issue 48, 2015

Theoretical study on the dehydrogenation reaction of dihydrogen bonded phenol–borane-trimethylamine in the excited state

Abstract

Time dependent density functional theory (TDDFT) and transition state theory (TST) have been performed to study the dehydrogenation process of dihydrogen bonded phenol–borane-trimethylamine (phenol–BTMA) in the excited state. The potential curve of phenol–BTMA in the ground state confirms that the dehydrogenation process does not occur in the ground state. The analysis of the geometric structure and infrared spectra demonstrate that the dihydrogen bond O–H⋯H1–B of phenol–BTMA is considerably strengthened with the cleavage of O–H when excited to the first excited state. Based on the geometric structure in the first excited state, a transition state is found with the only imaginary frequency pointing to the formation of the hydrogen molecule. This finding implies the occurrence of the dehydrogenation process of phenol–BTMA in the excited state. The dehydrogenation reaction is fully completed in the reaction product and the new formed hydrogen molecule moves away from the plane of the benzene ring. This work provides a theoretical model for the dehydrogenation process of phenol–BTMA in the excited state.

Graphical abstract: Theoretical study on the dehydrogenation reaction of dihydrogen bonded phenol–borane-trimethylamine in the excited state

Article information

Article type
Paper
Submitted
30 Apr 2015
Accepted
09 Aug 2015
First published
12 Aug 2015

Phys. Chem. Chem. Phys., 2015,17, 32132-32139

Author version available

Theoretical study on the dehydrogenation reaction of dihydrogen bonded phenol–borane-trimethylamine in the excited state

Y. Yang, Y. Liu, D. Yang, H. Li, K. Jiang and J. Sun, Phys. Chem. Chem. Phys., 2015, 17, 32132 DOI: 10.1039/C5CP02530C

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