Collisional alignment and molecular rotation control the chemi-ionization of individual conformers of hydroquinone with metastable neon

Eliel, E. L. & Wilen, S. H. Stereochemistry of Organic Compounds (John Wiley & Sons, 1994).Frauenfelder, H., Sligar, S. G. & Wolynes, P. G. The energy landscapes and motions of proteins. Science 254, 1598–1603 (1991).Article 
CAS 
PubMed 

Google Scholar 
Robertson, E. G. & Simons, J. P. Getting into shape: conformational and supramolecular landscapes in small biomolecules and their hydrated clusters. Phys. Chem. Chem. Phys. 3, 1–18 (2001).Article 
CAS 

Google Scholar 
Kim, M. H., Shen, L., Tao, H., Martinez, T. J. & Suits, A. G. Conformationally controlled chemistry: exited-state dynamics dictate ground-state reaction. Science 315, 1561–1565 (2007).Article 
CAS 
PubMed 

Google Scholar 
Champenois, E. G. et al. Conformer-specific photochemistry imaged in real space and time. Science 374, 178–182 (2021).Article 
CAS 
PubMed 

Google Scholar 
Taatjes, C. A. et al. Direct measurements of conformer-dependent reactivity of the Criegee intermediate CH3CHOO. Science 340, 177–180 (2013).Article 
CAS 
PubMed 

Google Scholar 
Lin, H.-Y. et al. Infrared identification of the Criegee intermediates syn- and anti-CH3CHOO, and their distinct conformation-dependent reactivity. Nat. Commun. 6, 7012 (2015).Article 
CAS 
PubMed 

Google Scholar 
Chang, Y.-P. et al. Specific chemical reactivities of spatially separated 3-aminophenol conformers with cold Ca+ ions. Science 342, 98–101 (2013).Article 
CAS 
PubMed 

Google Scholar 
Kilaj, A. et al. Conformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions. Nat. Commun. 12, 6047 (2021).Article 
CAS 
PubMed 
PubMed Central 

Google Scholar 
Ploenes, L., Straňák, P., Gao, H., Küpper, J. & Willitsch, S. A novel crossed-molecular-beam experiment for investigating reactions of state- and conformationally selected strong-field-seeking molecules. Mol. Phys. 119, e1965234 (2021).Article 

Google Scholar 
Siska, P. E. Molecular-beam studies of Penning ionization. Rev. Mod. Phys. 65, 337–412 (1993).Article 
CAS 

Google Scholar 
Gordon, S. D. S. & Osterwalder, A. The stereodynamics of ion forming reactions. Int. Rev. Phys. Chem. 39, 109–134 (2020).Article 
CAS 

Google Scholar 
Henson, A. B., Gersten, S., Shagam, Y., Narevicius, J. & Narevicius, E. Observation of quantum effects in sub Kelvin cold reactions. Science 338, 234–238 (2012).Article 
CAS 
PubMed 

Google Scholar 
Margulis, B. et al. Tomography of Feshbach resonance states. Science 380, 77–81 (2023).Article 
CAS 
PubMed 

Google Scholar 
Ohoyama, H. et al. Evidence for steric effect in methyl chloride ionization by metastable argon atoms. Chem. Phys. Lett. 313, 484–490 (1999).Article 
CAS 

Google Scholar 
Kishimoto, N. & Ohno, K. Observation of anisotropic interactions between metastable atoms and target molecules by two-dimensional collisional ionization electron spectroscopy. Int. Rev. Phys. Chem. 26, 93–138 (2007).Article 
CAS 

Google Scholar 
Ascenzi, D., Scotoni, M., Tosi, P., Cappelletti, D. & Pirani, F. Stereodynamical effects by anisotropic intermolecular forces. Front. Chem. 7, 390 (2019).Article 
CAS 
PubMed 
PubMed Central 

Google Scholar 
Falcinelli, S., Farrar, J. M., Vecchiocattivi, F. & Pirani, F. Quantum-state controlled reaction channels in chemi-ionization processes: radiative (optical–physical) and exchange (oxidative–chemical) mechanisms. Acc. Chem. Res. 53, 2248–2260 (2020).Article 
CAS 
PubMed 
PubMed Central 

Google Scholar 
Falcinelli, S., Vecchiocattivi, F. & Pirani, F. General treatment for stereo-dynamics of state-to-state chemi-ionization reactions. Commun. Chem. 3, 64 (2020).Article 
CAS 
PubMed 
PubMed Central 

Google Scholar 
Shagam, Y. et al. Molecular hydrogen interacts more strongly when rotationally excited at low temperatures leading to faster reactions. Nat. Chem. 7, 921–926 (2015).Article 
CAS 
PubMed 

Google Scholar 
Klein, A. et al. Directly probing anisotropy in atom–molecule collisions through quantum scattering resonances. Nat. Phys. 13, 35–38 (2017).Article 
CAS 

Google Scholar 
Gordon, S. D. S. et al. Quantum-state-controlled channel branching in cold Ne (3P2)+ Ar chemi-ionization. Nat. Chem. 10, 1190–1195 (2018).Article 
CAS 
PubMed 

Google Scholar 
Zou, J., Gordon, S. D. & Osterwalder, A. Sub-kelvin stereodynamics of the Ne (3P2)+ N2 reaction. Phys. Rev. Lett. 123, 133401 (2019).Article 
CAS 
PubMed 

Google Scholar 
Chang, Y.-P., Horke, D. A., Trippel, S. & Küpper, J. Spatially-controlled complex molecules and their applications. Int. Rev. Phys. Chem. 34, 557–590 (2015).Article 
CAS 

Google Scholar 
Kilaj, A. et al. Observation of different reactivities of para- and ortho-water towards trapped diazenylium ions. Nat. Commun. 9, 2096 (2018).Article 
PubMed 
PubMed Central 

Google Scholar 
Kilaj, A. et al. Quantum-chemistry-aided identification, synthesis and experimental validation of model systems for conformationally controlled reaction studies: separation of the conformers of 2, 3-dibromobuta-1, 3-diene in the gas phase. Phys. Chem. Chem. Phys. 22, 13431–13439 (2020).Article 
CAS 
PubMed 

Google Scholar 
You, H. S. et al. Spatial isolation of conformational isomers of hydroquinone and its water cluster using the Stark deflector. J. Phys. Chem. A 122, 1194–1199 (2018).Article 
CAS 
PubMed 

Google Scholar 
Akopyan, M., Kleimenov, V. & Feofilov, A. Stepwise ionization of hydroquinone vapor by monochromatic radiation. High Energy Chem. 34, 107–111 (2000).Article 
CAS 

Google Scholar 
Hassan, I., Pavlov, J., Errabelli, R. & Attygalle, A. B. Oxidative ionization under certain negative-ion mass spectrometric conditions. J. Am. Soc. Mass Spectrom. 28, 270–277 (2016).Article 
PubMed 

Google Scholar 
Holstein, W. L., Hammer, M. R., Metha, G. F. & Buntine, M. A. Time-of-flight mass spectrometric detection of mono-and di-substituted benzenes at parts per million concentrations by way of liquid microjet injection and laser ionisation. Int. J. Mass Spectrom. 207, 1–12 (2001).Article 
CAS 

Google Scholar 
Ivanov, M. V. & Babikov, D. Mixed quantum-classical theory for the collisional energy transfer and the rovibrational energy flow: application to ozone stabilization. J. Chem. Phys. 134, 144107 (2011).Article 
PubMed 

Google Scholar 
Li, A. et al. Communication: the origin of rotational enhancement effect for the reaction of H2O+ + H2 (D2). J. Chem. Phys. 140, 011102 (2014).Article 
PubMed 

Google Scholar 
Cernuto, A., Tosi, P., Martini, L. M., Pirani, F. & Ascenzi, D. Experimental investigation of the reaction of helium ions with dimethyl ether: stereodynamics of the dissociative charge exchange process. Phys. Chem. Chem. Phys. 19, 19554–19565 (2017).Article 
CAS 
PubMed 

Google Scholar 
Cernuto, A., Pirani, F., Martini, L. M., Tosi, P. & Ascenzi, D. The selective role of long-range forces in the stereodynamics of ion–molecule reactions: the He+ + methyl formate case from guided-ion-beam experiments. Chem. Phys. Chem. 19, 51–59 (2018).Article 
CAS 
PubMed 

Google Scholar 
Filsinger, F. et al. Pure samples of individual conformers. Angew. Chem. Int. Ed. 48, 6900–6902 (2009).Article 
CAS 

Google Scholar 
Holmegaard, L. et al. Laser-induced alignment and orientation of quantum-state-selected large molecules. Phys. Rev. Lett. 102, 023001 (2009).Article 
PubMed 

Google Scholar 
Caminati, W., Melandri, S. & Favero, L. B. Microwave spectroscopy of hydroquinone: The rotational spectrum of the cis conformer. J. Chem. Phys. 100, 8569–8572 (1994).Article 
CAS 

Google Scholar 
Straňák, P. et al. Development and characterization of high-repetition-rate sources for supersonic beams of fluorine radicals. Rev. Sci. Instrum. 92, 103203 (2021).Article 
PubMed 

Google Scholar 
Yanai, T., Tew, D. P. & Handy, N. C. A new hybrid exchange–correlation functional using the Coulomb-attenuating method (cam-b3lyp). Chem. Phys. Lett. 393, 51–57 (2004).Article 
CAS 

Google Scholar 
Frisch, M. J. et al. Gaussian 16 Revision C.01 (Gaussian, 2016).Weigend, F. & Ahlrichs, R. Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: design and assessment of accuracy. Phys. Chem. Chem. Phys. 7, 3297–3305 (2005).Article 
CAS 
PubMed 

Google Scholar 
Dunning, T. H. Jr Gaussian basis sets for use in correlated molecular calculations. i. The atoms boron through neon and hydrogen. J. Chem. Phys. 90, 1007–1023 (1989).Article 
CAS 

Google Scholar 
Kendall, R. A., Dunning, T. H. & Harrison, R. J. Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions. J. Chem. Phys. 96, 6796–6806 (1992).Article 
CAS 

Google Scholar 
Brunetti, B. G., Candori, P., Falcinelli, S., Pirani, F. & Vecchiocattivi, F. The stereodynamics of the Penning ionization of water by metastable neon atoms. J. Chem. Phys. 139, 164305 (2013).Article 
PubMed 

Google Scholar 
Ploenes, L. et al. Supporting data for ‘Collisional alignment and molecular rotation control the chemi-ionization of individual conformers of hydroquinone with metastable neon’. Zenodo https://doi.org/10.5281/zenodo.11260792 (2024).

Hot Topics

Related Articles