English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Interactions of Aromatic Radicals with Water

Crespo-Otero, R., Bravo-Rodriguez, K., Roy, S., Benighaus, T., Thiel, W., Sander, W., et al. (2013). Interactions of Aromatic Radicals with Water. ChemPhysChem, 14(4), 805-811. doi:10.1002/cphc.201200840.

Item is

Files

show Files
hide Files
:
cphc_201200840_sm_miscellaneous_information.pdf (Supplementary material), 737KB
Name:
cphc_201200840_sm_miscellaneous_information.pdf
Description:
Miscellaneous Information
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
2013
Copyright Info:
Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim
License:
-

Locators

show

Creators

show
hide
 Creators:
Crespo-Otero, Rachel1, Author              
Bravo-Rodriguez, Kenny2, Author              
Roy, Saonli3, Author
Benighaus, Tobias4, Author              
Thiel, Walter4, Author              
Sander, Wolfram3, Author
Sánchez-García, Elsa2, Author              
Affiliations:
1Research Group Barbatti, Max-Planck-Institut für Kohlenforschung, Max Planck Society, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, DE, ou_1445594              
2Research Group Sánchez-García, Max-Planck-Institut für Kohlenforschung, Max Planck Society, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, DE, ou_1950289              
3Lehrstuhl für Organische Chemie II, Ruhr Universität Bochum, Universitätsstraße 150 44801 Bochum (Germany), ou_persistent22              
4Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, DE, ou_1445590              

Content

show
hide
Free keywords: density functional theory; matrix isolation; QM molecular dynamics; radicals; water
 Abstract: The interactions of the benzyl radical (1), the anilinyl radical (2), and the phenoxyl radical (3) with water are investigated using density functional theory (DFT). In addition, we report dispersion-corrected DFT-D molecular dynamics simulations on these three systems and a matrix isolation study on 1–water. The radicals 1–3 form an interesting series with the number of lone pairs increasing from none to two. The anilinyl and benzyl radicals can act as Lewis base through their unpaired electrons, the lone pairs of the heteroatoms, or the doubly occupied π orbitals of the aromatic system. Matrix isolation experiments provide evidence for the formation of a π complex between 1 and water. By combining computational and experimental techniques we identify the possible interactions between the aromatic radicals 1–3 and water, predict the structure and vibrational spectra of the resulting complexes, and analyze the effects of substitution and temperature.

Details

show
hide
Language(s): eng - English
 Dates: 2013-01-182013-03-18
 Publication Status: Published in print
 Pages: 7
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/cphc.201200840
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: ChemPhysChem
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Weinheim, Germany : Wiley-VCH
Pages: 7 Volume / Issue: 14 (4) Sequence Number: - Start / End Page: 805 - 811 Identifier: ISSN: 1439-4235
CoNE: https://pure.mpg.de/cone/journals/resource/954925409790