caa a22 4500 605488215 CHVBK 20210128100454.0 cr unu---uuuuu 210128e20150501xx s 000 0 eng 10.1007/s00214-015-1662-2 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1662-2 A molecular dynamics study of the evolution from the formation of the $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 -( $${\text {H}}_{2}{\text {O}})_{n}$$ H 2 O ) n small aggregates to the $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 solvation [Elektronische Daten] [M. Albertí, A. Amat, A. Aguilar, F. Huarte-Larrañaga, J. Lucas, F. Pirani] The interaction between hexafluorobenzene, $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 , and $${\text {H}}_{2}$$ H 2 O is investigated to construct a force field for molecular dynamics simulations. In order to construct the $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 - $${\text {H}}_{2}$$ H 2 O intermolecular interaction function, the nonpermanent charge contributions, grouped in the so-called nonelectrostatic term and described using an improved Lennard-Jones model, are combined with the electrostatic energy calculated in agreement with the permanent electric quadrupole and dipole moments of $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 and $${\text {H}}_{2}$$ H 2 O, respectively. Moreover, to test the potential energy function, BSSE-corrected energies at CCSD(T)/aug-cc-pVTZ level are calculated for three different approaches of $${\text {H}}_{2}{\text {O}}$$ H 2 O - $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 . By using the constructed force field, the structure and energetics of some small aggregates [ $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 -( $${\text {H}}_{2}{\text {O}})_{n}$$ H 2 O ) n ( $$n= 1{\text {--}}6$$ n = 1 -- 6 )], the formation of the first solvation shell [ $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 -( $${\text {H}}_{2}{\text {O}})_{n}$$ H 2 O ) n ( $$n = 9{\text {--}}36$$ n = 9 -- 36 )] and the solvation of $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 by 400 molecules of $${\text {H}}_{2}$$ H 2 O have been investigated. The $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 -( $${\text {H}}_{2}{\text {O}})_{n}$$ H 2 O ) n ( $$n= 1{\text {--}}6$$ n = 1 -- 6 ) small aggregates and the formation of the first solvation shell have been simulated using a microcanonical (NVE) ensemble of particles, while an isobaric-isothermal ensemble (NpT) has been used to investigate the solvation of $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 . Moreover, in order to approximate the system formed by one $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 and 400 $${\text {H}}_{2}$$ H 2 O molecules to a large (infinite) system, periodic boundary conditions have been imposed in the simulation of the solvation of $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 . Springer-Verlag Berlin Heidelberg, 2015 Weak interactions nationallicence Semi-empirical potential nationallicence Solvation shells nationallicence Hydration nationallicence Albertí M. IQTCUB, Departament de Química Física, Universitat de Barcelona, 08028, Barcelona, Spain aut Amat A. Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), Istituto CNR di Scienze e Tecnologie Molecolari, Perugia, Italy aut Aguilar A. IQTCUB, Departament de Química Física, Universitat de Barcelona, 08028, Barcelona, Spain aut Huarte-Larrañaga F. IQTCUB, Departament de Química Física, Universitat de Barcelona, 08028, Barcelona, Spain aut Lucas J. IQTCUB, Departament de Química Física, Universitat de Barcelona, 08028, Barcelona, Spain aut Pirani F. Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia, 06123, Perugia, Italy aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/5(2015-05-01), 1-12 1432-881X 134:5<1 2015 134 214 https://doi.org/10.1007/s00214-015-1662-2 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1662-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Albertí M. IQTCUB, Departament de Química Física, Universitat de Barcelona, 08028, Barcelona, Spain aut NATIONALLICENCE 700 1- Amat A. Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), Istituto CNR di Scienze e Tecnologie Molecolari, Perugia, Italy aut NATIONALLICENCE 700 1- Aguilar A. IQTCUB, Departament de Química Física, Universitat de Barcelona, 08028, Barcelona, Spain aut NATIONALLICENCE 700 1- Huarte-Larrañaga F. IQTCUB, Departament de Química Física, Universitat de Barcelona, 08028, Barcelona, Spain aut NATIONALLICENCE 700 1- Lucas J. IQTCUB, Departament de Química Física, Universitat de Barcelona, 08028, Barcelona, Spain aut NATIONALLICENCE 700 1- Pirani F. Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia, 06123, Perugia, Italy aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/5(2015-05-01), 1-12 1432-881X 134:5<1 2015 134 214