A Quantum Chemical Approach
for the Characterization of the
Interaction Potential of Propylene Oxide
with Rare-Gas Atoms (He, Ne, Ar)
Patricia R. P. Barreto, Ana Claudia P. S. Cruz, Henrique O. Euclides,
Alessandra F. Albernaz, Federico Palazzetti and Fernando Pirani
Abstract Propylene oxide is one of the simplest organic chiral molecules and has
attracted considerable interest from the scientific community a few years ago, when
it was discovered in the interstellar medium. Here, we report a preliminary study on
the interaction between propylene oxide and rare-gas atoms, specifically He, Ne, and
Ar. The interaction potentials as a function of the distance between the center-ofmass of propylene oxide and the rare-gas-atom are calculated for fourteen leading
configurations at CCSD(T)/aug-cc-pVDZ level of theory. Symmetry Adapted Perturbation Theory has been employed for the analysis of the intermolecular potential,
revealing that most of the contribution is given by dispersion and exchange forces.
Keywords Van der Waals clusters · Interaction potential · Quantum chemistry ·
Ab initio calculations
1 Introduction
Propylene oxide is one of the simplest organic chiral molecules, making it an ideal
candidate for studies concerning chiral selectivity mechanisms [1, 2]. It is characterized by a high vapor pressure and stability that makes this molecule suitable for
scattering experiments, where high beam intensity and duty cycle are important. Its
commercial availability is also remarkable for both the racemic mixture and the two
enantiomers. It has been largely studied both experimentally, for example by synchrotron radiation [3] and molecular beams [4, 5], and from a computational point
of view. For this latter aspect, see for example the representation of the potential
P. R. P. Barreto (B) · A. C. P. S. Cruz · H. O. Euclides
Instituto Nacional de Pesquisas Espaciais, São José dos Campos, São Paulo, Brazil
A. F. Albernaz
Instituto de Física, Universidade Nacional de Brasília, Brasília, Brazil
F. Palazzetti (B) · F. Pirani
Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, via Elce di
Sotto, 8, Perugia, Italy
e-mail: federico.palazzetti@unipg.it
© Springer Nature Switzerland AG 2020
L. Mammino et al. (eds.), Advances in Quantum Systems in Chemistry,
Physics, and Biology, Progress in Theoretical Chemistry and Physics 32,
https://doi.org/10.1007/978-3-030-34941-7_6
103
for the Characterization of the
Interaction Potential of Propylene Oxide
with Rare-Gas Atoms (He, Ne, Ar)
Patricia R. P. Barreto, Ana Claudia P. S. Cruz, Henrique O. Euclides,
Alessandra F. Albernaz, Federico Palazzetti and Fernando Pirani
Abstract Propylene oxide is one of the simplest organic chiral molecules and has
attracted considerable interest from the scientific community a few years ago, when
it was discovered in the interstellar medium. Here, we report a preliminary study on
the interaction between propylene oxide and rare-gas atoms, specifically He, Ne, and
Ar. The interaction potentials as a function of the distance between the center-ofmass of propylene oxide and the rare-gas-atom are calculated for fourteen leading
configurations at CCSD(T)/aug-cc-pVDZ level of theory. Symmetry Adapted Perturbation Theory has been employed for the analysis of the intermolecular potential,
revealing that most of the contribution is given by dispersion and exchange forces.
Keywords Van der Waals clusters · Interaction potential · Quantum chemistry ·
Ab initio calculations
1 Introduction
Propylene oxide is one of the simplest organic chiral molecules, making it an ideal
candidate for studies concerning chiral selectivity mechanisms [1, 2]. It is characterized by a high vapor pressure and stability that makes this molecule suitable for
scattering experiments, where high beam intensity and duty cycle are important. Its
commercial availability is also remarkable for both the racemic mixture and the two
enantiomers. It has been largely studied both experimentally, for example by synchrotron radiation [3] and molecular beams [4, 5], and from a computational point
of view. For this latter aspect, see for example the representation of the potential
P. R. P. Barreto (B) · A. C. P. S. Cruz · H. O. Euclides
Instituto Nacional de Pesquisas Espaciais, São José dos Campos, São Paulo, Brazil
A. F. Albernaz
Instituto de Física, Universidade Nacional de Brasília, Brasília, Brazil
F. Palazzetti (B) · F. Pirani
Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, via Elce di
Sotto, 8, Perugia, Italy
e-mail: federico.palazzetti@unipg.it
© Springer Nature Switzerland AG 2020
L. Mammino et al. (eds.), Advances in Quantum Systems in Chemistry,
Physics, and Biology, Progress in Theoretical Chemistry and Physics 32,
https://doi.org/10.1007/978-3-030-34941-7_6
103