A Quantum Chemical Approach for the Characterization of …
117
the minimum energy of the leading configuration become more negative passing
from the He to the Ne ad the Ar. Similarly, the equilibrium distances become larger.
The SAPT method has been applied for a preliminary analysis of the contributions to the interaction potentials from the calculated electric properties. The three
systems present a similar behavior; the repulsive contribution is given exclusively
the exchange interaction, while the dispersion forces play the most important role for
what concerns the attractive character in the portion of distances we have considered.
Future development requires experimental investigations on propylene oxide–
rare gas collision processes for an accurate analysis on the nature of the interaction
potentials (see for example [27–29]) and through quantum mechanical calculations
that make use of more accurate basis set functions.
Acknowledgements Federico Palazzetti acknowledges the Italian Ministry for Education, University and Research, MIUR, for financial supporting through SIR 2014 “Scientific Independence for
young Researchers” (RBSI14U3VF).
References
1. Aquilanti V, Grossi G, Lombardi A et al (2008) The origin of chiral discrimination: supersonic
molecular beam experiments and molecular dynamics simulations of collisional mechanisms.
Phys Scr 78:058119. https://doi.org/10.1088/0031-8949/78/05/058119
2. Lombardi A, Maciel GS, Palazzetti F et al (2010) Alignment and chirality in gaseous flows. J
Vac Soc Jpn 53:645–653. https://doi.org/10.3131/jvsj2.53.645
3. Falcinelli S, Vecchiocattivi F, Alagia M et al (2018) Double photoionization of propylene
oxide: a coincidence study of the ejection of a pair of valence-shell electrons. J Chem Phys
148:114302. https://doi.org/10.1063/1.5024408
4. Che D-C, Palazzetti F, Okuno Y et al (2010) Electrostatic hexapole state-selection of the
asymmetric-top molecule propylene oxide. J Phys Chem A 114:3280–3286. https://doi.org/10.
1021/jp909553t
5. Che D-C, Kanda K, Palazzetti F et al (2012) Electrostatic hexapole state-selection of the
asymmetric-top molecule propylene oxide: rotational and orientational distributions. Chem
Phys 399:180–192. https://doi.org/10.1016/j.chemphys.2011.11.020
6. Barreto PRP, Albernaz AF, Aquilanti V et al (2018) Potential energy surface for the interaction
of helium with the chiral molecule propylene oxide. Lect Notes Comput Sci 10964:593–604.
https://doi.org/10.1007/978-3-319-95174-4_46
7. Faure A, Dagdigian PJ, Rist C et al (2019) Interaction of chiral propylene oxide (CH 3 CHCH 2 O)
with helium: potential energy surface and scattering calculations. ACS Earth Space Chem
3:964–972
8. Elango M, Maciel GS, Palazzetti F et al (2010) Quantum chemistry of C 3 H 6 O molecules:
structure and stability, isomerization pathways, and chirality changing mechanisms. J Phys
Chem A 114:9864–9874. https://doi.org/10.1021/jp1034618
9. McGuire BA, Carroll PB, Loomis RA, Finneran IA, Jewell PR, Remijan AJ (2016) Discovery of
the interstellar chiral molecule propylene oxide (CH 3 CHCH 2 O). Science (80-) 352:1449–1452
10. Palazzetti F, Maciel GS, Lombardi A et al (2012) The astrochemical observatory: molecules
in the laboratory and in the cosmos. J Chin Chem Soc 59:1045–1052. https://doi.org/10.1002/
jccs.201200242
11. Lombardi A, Palazzetti F, Aquilanti V et al (2017) The astrochemical observatory: experimental
and computational focus on the chiral molecule propylene oxide as a case study. Lect Notes
Comput Sci 10408:267–280. https://doi.org/10.1007/978-3-319-62404-4_20
117
the minimum energy of the leading configuration become more negative passing
from the He to the Ne ad the Ar. Similarly, the equilibrium distances become larger.
The SAPT method has been applied for a preliminary analysis of the contributions to the interaction potentials from the calculated electric properties. The three
systems present a similar behavior; the repulsive contribution is given exclusively
the exchange interaction, while the dispersion forces play the most important role for
what concerns the attractive character in the portion of distances we have considered.
Future development requires experimental investigations on propylene oxide–
rare gas collision processes for an accurate analysis on the nature of the interaction
potentials (see for example [27–29]) and through quantum mechanical calculations
that make use of more accurate basis set functions.
Acknowledgements Federico Palazzetti acknowledges the Italian Ministry for Education, University and Research, MIUR, for financial supporting through SIR 2014 “Scientific Independence for
young Researchers” (RBSI14U3VF).
References
1. Aquilanti V, Grossi G, Lombardi A et al (2008) The origin of chiral discrimination: supersonic
molecular beam experiments and molecular dynamics simulations of collisional mechanisms.
Phys Scr 78:058119. https://doi.org/10.1088/0031-8949/78/05/058119
2. Lombardi A, Maciel GS, Palazzetti F et al (2010) Alignment and chirality in gaseous flows. J
Vac Soc Jpn 53:645–653. https://doi.org/10.3131/jvsj2.53.645
3. Falcinelli S, Vecchiocattivi F, Alagia M et al (2018) Double photoionization of propylene
oxide: a coincidence study of the ejection of a pair of valence-shell electrons. J Chem Phys
148:114302. https://doi.org/10.1063/1.5024408
4. Che D-C, Palazzetti F, Okuno Y et al (2010) Electrostatic hexapole state-selection of the
asymmetric-top molecule propylene oxide. J Phys Chem A 114:3280–3286. https://doi.org/10.
1021/jp909553t
5. Che D-C, Kanda K, Palazzetti F et al (2012) Electrostatic hexapole state-selection of the
asymmetric-top molecule propylene oxide: rotational and orientational distributions. Chem
Phys 399:180–192. https://doi.org/10.1016/j.chemphys.2011.11.020
6. Barreto PRP, Albernaz AF, Aquilanti V et al (2018) Potential energy surface for the interaction
of helium with the chiral molecule propylene oxide. Lect Notes Comput Sci 10964:593–604.
https://doi.org/10.1007/978-3-319-95174-4_46
7. Faure A, Dagdigian PJ, Rist C et al (2019) Interaction of chiral propylene oxide (CH 3 CHCH 2 O)
with helium: potential energy surface and scattering calculations. ACS Earth Space Chem
3:964–972
8. Elango M, Maciel GS, Palazzetti F et al (2010) Quantum chemistry of C 3 H 6 O molecules:
structure and stability, isomerization pathways, and chirality changing mechanisms. J Phys
Chem A 114:9864–9874. https://doi.org/10.1021/jp1034618
9. McGuire BA, Carroll PB, Loomis RA, Finneran IA, Jewell PR, Remijan AJ (2016) Discovery of
the interstellar chiral molecule propylene oxide (CH 3 CHCH 2 O). Science (80-) 352:1449–1452
10. Palazzetti F, Maciel GS, Lombardi A et al (2012) The astrochemical observatory: molecules
in the laboratory and in the cosmos. J Chin Chem Soc 59:1045–1052. https://doi.org/10.1002/
jccs.201200242
11. Lombardi A, Palazzetti F, Aquilanti V et al (2017) The astrochemical observatory: experimental
and computational focus on the chiral molecule propylene oxide as a case study. Lect Notes
Comput Sci 10408:267–280. https://doi.org/10.1007/978-3-319-62404-4_20