Toward Detection of the Molecular Parity Violation in Chiral Ru(acac)3 and Os(acac)3

Marit R Fiechter; Pi A B Haase; Nidal Saleh; Pascale Soulard; Benoît Tremblay; Remco W A Havenith; Rob G E Timmermans; Peter Schwerdtfeger; Jeanne Crassous; Benoît Darquié; Lukáš F Pašteka; Anastasia Borschevsky

doi:10.1021/acs.jpclett.2c02434

Toward Detection of the Molecular Parity Violation in Chiral Ru(acac)₃ and Os(acac)₃

J Phys Chem Lett. 2022 Oct 27;13(42):10011-10017. doi: 10.1021/acs.jpclett.2c02434. Epub 2022 Oct 20.

Authors

Marit R Fiechter^{1

2}, Pi A B Haase¹, Nidal Saleh^{3

4}, Pascale Soulard⁵, Benoît Tremblay⁵, Remco W A Havenith^{6

7

8}, Rob G E Timmermans¹, Peter Schwerdtfeger⁹, Jeanne Crassous⁴, Benoît Darquié¹⁰, Lukáš F Pašteka^{1

11}, Anastasia Borschevsky¹

Affiliations

¹ Van Swinderen Institute for Particle Physics and Gravity (VSI), University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands.
² Department of Physics, ETH Zürich, Otto-Stern-Weg 1, 8093 Zurich, Switzerland.
³ Department of Organic Chemistry, University of Geneva, Quai Ernest Ansermet 30, 1211 Geneva 4, Switzerland.
⁴ Université de Rennes, CNRS, ISCR-UMR 6226, Campus de Beaulieu, 35042 Rennes Cedex, France.
⁵ Sorbonne Université, CNRS, UMR 8233, MONARIS, Case courrier 49, 4 place Jussieu, F-75005 Paris, France.
⁶ Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands.
⁷ Stratingh Institute for Chemistry, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands.
⁸ Ghent Quantum Chemistry Group, Department of Chemistry, Ghent University, Krijgslaan 281 (S3), B-9000 Ghent, Belgium.
⁹ Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University, 0745 Auckland, New Zealand.
¹⁰ Laboratoire de Physique des Lasers, Université Sorbonne Paris Nord, CNRS, 93430 Villetaneuse, France.
¹¹ Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Ilkovičova 6, 84215 Bratislava, Slovakia.

Abstract

We present a theory-experiment investigation of the helically chiral compounds Ru(acac)₃ and Os(acac)₃ as candidates for next-generation experiments for detection of molecular parity violation (PV) in vibrational spectra. We used relativistic density functional theory calculations to identify optimal vibrational modes with expected PV effects exceeding by up to 2 orders of magnitude the projected instrumental sensitivity of the ultrahigh resolution experiment under construction at the Laboratoire de Physique des Lasers in Paris. Preliminary measurements of the vibrational spectrum of Ru(acac)₃ carried out as the first steps toward the planned experiment are presented.