English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  The Chemical Nature of Ti4O10-: Vibrational Predissociation Spectroscopy Combined with Global Structure Optimization

Müller, F., Sauer, J., Song, X., & Asmis, K. R. (2021). The Chemical Nature of Ti4O10-: Vibrational Predissociation Spectroscopy Combined with Global Structure Optimization. The Journal of Physical Chemistry A, 125(44), 9571-9577. doi:10.1021/acs.jpca.1c05552.

Item is

Files

show Files
hide Files
:
Ti4O10_12d.pdf (Any fulltext), 812KB
Name:
Ti4O10_12d.pdf
Description:
-
OA-Status:
Green
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
2021
Copyright Info:
ACS
License:
-
:
ACS_JPA_jp-2021-05552j.pdf (Copyright transfer agreement), 166KB
 
File Permalink:
-
Name:
ACS_JPA_jp-2021-05552j.pdf
Description:
-
OA-Status:
Visibility:
Private
MIME-Type / Checksum:
application/pdf
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-

Locators

show

Creators

show
hide
 Creators:
Müller, Fabian1, 2, Author           
Sauer, Joachim3, Author
Song, Xiaowei2, 4, Author           
Asmis, Knut R.1, Author           
Affiliations:
1Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, ou_persistent22              
2Molecular Physics, Fritz Haber Institute, Max Planck Society, Berlin, DE, ou_634545              
3Institut für Chemie, Humboldt-Universität zu Berlin,, 10099 Berlin, Germany, ou_persistent22              
4IKEA of Sweden AB, SE-343 34 Almhult, Sweden, ou_persistent22              

Content

show
hide
Free keywords: -
 Abstract: The gas-phase infrared spectrum of Ti4O10- is studied in the spectral range from 400 cm–1 to 1250 cm–1 using cryogenic ion trap vibrational spectroscopy, in combination with density functional theory (DFT). The infrared photodissociation (IRPD) spectrum of D2-tagged Ti4O10- provides evidence for a structure of lower symmetry that contains a superoxo group (1121 cm–1) and two terminal Ti=O moieties. DFT combined with a genetic algorithm for global structure optimization predicts two isomers which feature a superoxo group: the Cs symmetric global minimum-energy structure and a similar isomer (C1) that is slightly higher in energy. Coupled cluster calculations confirm the relative stability. Comparison of the harmonic DFT spectra (different functionals) with the IRPD spectrum suggests that both of these isomers contribute. Earlier assignments to the adamantane-like C3v isomer with three terminal Ti–O• – groups in a quartet state are not confirmed. They were based on the infrared multiple photon photodissociation (IRMPD) spectrum of bare Ti4O10- and local DFT structure optimizations.

Details

show
hide
Language(s): eng - English
 Dates: 2021-06-072021-10-122021-10-282021-11-11
 Publication Status: Published in print
 Pages: 7
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jpca.1c05552
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: The Journal of Physical Chemistry A
  Abbreviation : J. Phys. Chem. A
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Columbus, OH : American Chemical Society
Pages: 7 Volume / Issue: 125 (44) Sequence Number: - Start / End Page: 9571 - 9577 Identifier: ISSN: 1089-5639
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766_4