Unimolecular reactions - Book of abstracts

Unimolecular reactions - Book of abstracts

22-24 June 2022, Oxford, UK and Online Unimolecular reactions Faraday Discussion #FDUnimolecular

Book of abstracts

Registered charity number: 207890

Apply for free affiliate membership

using code EVENTS100

Recognition. Significance. Collaboration.

“I became a member because I knew being part of a professional organisation would help with career progression and there is a certain respect that comes along with it. But I gradually came to learn that there were many more benefits. I started participating in conferences, taking advantage of the funding available for travel and accommodation [...} and I became more aware of what the RSC was about.”

ELLEN MWENESONGOLE MRSC FORENSIC SCIENCE LECTURER AT THE BOTSWANA INTERNATIONAL UNIVERSITY OF SCIENCE

What will membership help you achieve? Join us today. rsc.li/affiliate

Introduction

Unimolecular reactions Faraday Discussion is organised by the Faraday Division of the Royal Society of Chemistry. This book contains abstracts of the 27 posters presented at Unimolecular reactions Faraday Discussion . All abstracts are produced directly from typescripts supplied by authors. Copyright reserved. Oral presentations and discussions All delegates at the meeting, not just speakers, have the opportunity to make comments, ask questions, or present complementary or contradictory measurements and calculations during the discussion. If it is relevant to the topic, you may give a 5-minute presentation of your own work during the discussion. These remarks are published alongside the papers in the final volume and are fully citable. If you would like to present slides during the discussion, please let the session chair know and load them onto the computer in the break before the start of the session. Faraday Discussion volume Copies of the discussion volume will be distributed approximately 6 months after the meeting. To expedite this, it is essential that summaries of contributions to the discussion are received no later than Friday 1 July 2022 for questions and comments and Friday 15 July 2022 for responses. Posters Posters have been numbered consecutively: P01-P27 The poster session will take place on Wednesday 22 June at 18:15. The posters will be available to view throughout the discussion by clicking on the link in the virtual lobby. During the dedicated poster sessions, the authors will be available to use the networking functions in the virtual lobby. Use the inbox in the top light blue bar of the virtual lobby screen to send the poster presenter a message or request a video call with them by clicking on their name in the networking section at the bottom of the screen. Poster prize The Faraday Discussions poster prize will be awarded to the best student poster as judged by the committee. Poster prize sponsored by:

Networking sessions There will be regular breaks throughout the meeting for socialising, networking and continuing discussions started during the scientific sessions. During the networking sessions, all delegates will have access to join online networking rooms and can set theses up from the virtual lobby.

Sponsor

Scientific Committee

Invited Speakers

Struan Robertson (Chair) Dassault Systèmes Ltd., UK

Stephen J Klippenstein (Introductory lecture) Argonne National Laboratory, USA William H Green (Closing remarks lecture) MIT, USA

Paul Seakins University of Leeds, UK

Judit Zádor Sandia National Laboratories, USA

Mike Burke Columbia University, USA

Andrew Orr-Ewing University of Bristol, UK

Ahren W Jasper Argonne National Laboratory, USA Marsha Lester University of Pennsylvania, USA

György Lendvay Hungarian Academy of Sciences, Hungary

Claire Vallance University of Oxford, UK

Amy Mullin University of Maryland, USA

David Osborn Sandia National Laboratories, USA

Arthur Suits University of Missouri, USA Xiaoqing You Tsinghua University, China

Faraday Discussions Forum

www.rscweb.org/forums/fd/login.php

In order to record the discussion at the meeting, which forms part of the final published volume, your name and e-mail address will be stored in the Faraday Forum. This information is used for the collection of questions and responses communicated during each session. After each question or comment you will receive an e-mail which contains some keywords to remind you what you asked, and your password information for the forum. The e-mail is not a full record of your question. You need to complete your question in full on the forum . The deadline for completing questions and comments is Friday 1 July 2022.

The question number in the e-mail keeps you a space on the forum. Use the forum to complete, review and expand on your question or comment. Figures and attachments can be uploaded to the forum. If you want to ask a question after the meeting, please e-mail [email protected]. Once we have received all questions and comments, responses will be invited by e-mail . These must also be completed on the forum . The deadline for completing responses is Friday 15 July 2022. Please note that when using the Forum to submit a question or reply, your name and registered e-mail address will be visible to other delegates registered for this Faraday Discussions meeting. Key points: • The e-mail is not a full record of your comment/question. • All comments and responses must be completed in full on the forum Deadlines: Questions and comments Friday 1 July 2022 Responses Friday 15 July 2022

Poster presentations

P01

Isotope-labeled recombination pathways of ozone formation Dmitri Babikov Marquette University, USA Kinetic investigation of a promising synthetic route for several prebiotic molecules: the reaction between vinyl alcohol and radical cyanide Bernardo Ballotta Scuola Normale Superiore di Pisa, Italy Unimolecular chemistry of neutrals and cations by photoelectron photoion coincidence spectroscopy Andras Bodi Paul Scherrer Institute, Switzerland

P02

P03

P04

Direct study of peroxy radical unimolecular reactions Rabi Chhantyal Pun University of Nottingham, UK

P05

On the automation of VRC-TST simulations: strategies to determine wave function guesses, exploration of black box methodologies, and application to test systems Luigi Crisci Scuola Normale Superiore di Pisa/Universitá Degli Studi di Napoli Federico II, Italy Investigation of the reactivity on the C 4 H 6 O PES: methyl-vinyl ketone, 2- and 3-butenal decomposition Andrea Della Libera Politecnico di Milano, Italy Master equation modelling of the reactions of NH 2 with CH 2 O and NO Kevin Douglas University of Leeds, UK The formation of ethylidene in the thermal decomposition of ethane: a theoretical and experimental study Nadav Genossar Ben Gurion University of the Negev, Israel

P06

P07

P08

P09

Non-physical species in pressure-dependent networks: by the switch of an atom Alon Grinberg Dana Technion - Israel Institute of Technology, Israel Dramatic unimolecular decay of an unsaturated Criegee intermediate via allylic 1,6 H-atom transfer Anne S Hansen University of Pennsylvania, USA Unimolecular decomposition of decalin and methyldecalin Subharaj Hossain Indian Institute of Science, India Conformation-targeted dynamics of NO: alkane molecular complexes Nathanael Kidwell William & Mary, USA Novel OH roaming pathway in the unimolecular decay of alkyl- substituted Criegee intermediates Marsha Lester University of Pennsylvania, USA Photodissociation dynamics of N,N-dimethylformamide at 225 nm and 245 nm Dennis Milesevic University of Oxford, UK Combined crossed-beams and theoretical investigation of the O( 3 P) + acrylonitrile reaction: dominant formation of ketenimine (CH 2 CNH) via intersystem crossing Giacomo Pannacci Università degli Studi di Perugia, Italy Prompt carbon structure rearrangements enable rapid highly oxygenated organic molecule formation from a-pinene Matti Rissanen Tampere University, Finland Disentangling dication dissociation dynamics using covariance map imaging Patrick Robertson University of Oxford, UK

P10

P11

P12

P13

P14

P15

P16

P17

P18

Experimentally unravelling the ultrafast dynamics of thermal-energy chemical reactions Matthew Robinson CFEL / DESY/ Centre for Ultrafast Imaging, Hamburg, Germany A simplified multiple-well approach for the master equation modeling of blackbody infrared radiative dissociation (BIRD) of hydrated carbonate radical anions Magalena Salzburger Universitaet Innsbruck, Austria CH + H 2 : extracting the maximum rate coefficient information Paul Seakins University of Leeds, UK Boxed molecular dynamics as a tool for unimolecular rate theory Robin Shannon University Of Leeds, UK Modelling distonic radical ion kinetics: a systematic investigation of phenyl-type radical addition to unsaturated hydrocarbons Oisin Shiels University of Wollongong, Australia Master equation studies on unimolecular processes in the ozonolysis of isoprene Thomas Stephenson Swarthmore College, USA Coincidence ion pair production (cipp) spectroscopy of halogen molecules Balint Sztaray University of the Pacific, USA Mechanisms and dynamics of the thermal deazetization of 2,3-diazabicyclo[2.2.1]hept-2-ene Komal Yadav National Institute of Science Education and Research (NISER) Bhubaneswar, India

P19

P20

P21

P22

P23

P24

P25

P26

Machine learning the C 5 H 5 potential energy surface Yoona Yang Sandia National Laboratories, USA

P27

How the correlated quantum chemical calculation changes the uncertainty of theoretically predicted rate coefficients and branching ratios Feng Zhang University of Science and Technology of China, China

Isotope-labeled recombination pathways of ozone formation Elizaveta Grushnikova, Igor Gayday and Dmitri Babikov Marquette University, Chemistry Department, USA Theoretical approach is developed for the description of all possible recombination pathways for the Lindemann mechanism of ozone formation, without neglecting any process, and without decoupling the individual pathways one from another. These pathways become physically distinct when a rare isotope of oxygen is introduced, such as 18 O, which represents a sensitive probe of the reaction mechanism. Each isotopologue of ozonecontains two types of physically distinct entrance channels and two types of physically distinct product wells, creating four recombination pathways. Calculations are done for singly and doubly substituted isotopologues of ozone, eight rate coefficients total. Two pathways for the formation of asymmetric ozone isotopomer exhibit rather different rate coefficients, indicating large isotope effect driven by ΔZPE of the two channels. Rate coefficient for the formation of symmetric isotopomer of ozone (third pathway) is found to be in between of those two, while the rate of insertion pathway is smaller by two orders of magnitude. These trends are in good agreement with experiments, for both singly and doubly substituted ozone. The total formation rates for asymmetric isotopomers are found to be somewhat larger than those for symmetric isotopomers, but not as much as in the experiment. Overall, the distribution of lifetimes is found to be very similar for the metastable states in symmetric and asymmetric ozone 1. I. Gayday and D. Babikov, “Efficient method for an approximate treatment of Coriolis effect in the calculations of quantum dynamics and spectroscopy, with application to scattering resonances in ozone”, J. Phys. Chem. A 125, 5661–5669, 2021. 2. I. Gayday, E. Grushnikova and D. Babikov, "Influence of the Coriolis effect on the properties of scattering resonances in symmetric and asymmetric isotopomers of ozone", Phys. Chem. Chem. Phys. 22, 27560 - 27571, 2020. 3. I. Gayday, A. Teplukhin, B. Kendrick and D. Babikov, “On the role of rotation-vibration coupling in the spectra of ozone isotopomers” J. Chem. Phys. 152, 144104 (16 pages), 2020. isotopomers. References

P01

© The Author(s), 2022

Kinetic investigation of a promising synthetic route for several prebiotic molecules: the reaction between vinyl alcohol and radical cyanide Bernardo Ballotta 1 , Surajit Nandi 2 , Sergio Rampino 1,3 ,Vincenzo Barone 1,3 1 SMART Laboratory, Scuola Normale Superiore, Italia, 2 Department of Energy Conversion and Storage, Technical University of Denmark, Denmark, 3 Istituto Nazionale di Fisica Nucleare, Sezione di Pisa, Italia Vinyl alcohol (Vy) and radical cyanide (CN) are two relatively abundant molecules present in the interstellar medium (ISM). In particular, Vy’s microwave transitions have been detected in emission toward the dense molecular cloud SagittariusB2 (N) which is one of the most studied by astronomers because it is rich in prebiotic interstellar complex organic molecules (iCOMs). Vy is the enolic tautomer of acetaldehyde, another very abundant species in the ISM [1] . It can exist in two rotameric forms, syn and anti , depending on the value assumed by the dihedral angle φ (C=C-O-H), which defines the position of the hydroxyl hydrogen with respect to the double bond [2] . To find out possible iCOMs formation pathways, investigations are ongoing in our group on the gas- phase reactions between Vy’s conformers and CN for which, to the best of our knowledge, no kinetic >Page 1 Page 2 Page 3 Page 4 Page 5 Page 6 Page 7 Page 8 Page 9 Page 10 Page 11 Page 12 Page 13 Page 14 Page 15 Page 16 Page 17 Page 18 Page 19 Page 20 Page 21 Page 22 Page 23 Page 24 Page 25 Page 26 Page 27 Page 28 Page 29 Page 30 Page 31 Page 32 Page 33 Page 34 Page 35 Page 36 Page 37 Page 38

www.rsc.org

Made with FlippingBook Learn more on our blog