caa a22 4500 60548841X CHVBK 20210128100455.0 cr unu---uuuuu 210128e20150201xx s 000 0 eng 10.1007/s00214-015-1615-9 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1615-9 The rich and complex potential energy surface of the ethanol dimer [Elektronische Daten] [Alba Vargas-Caamal, Filiberto Ortiz-Chi, Diego Moreno, Albeiro Restrepo, Gabriel Merino, José Cabellos] The potential energy surface of the ethanol dimer is systematically explored via density functional theoryand high level ab initio computations. A picture with a multitude of local minima very close in energy emerges. Three groups of interactions are at play stabilizing the dimers. On one hand, electrostatic attraction leads to a number of structures where dimers interact via hydrogen bonds. Our computations also reveal a large number of structures where the dominant stabilization arises from C-H···O hydrogen bonds and a smaller set of structures stabilized by purely dispersive interactions between the alkyl chains. Calculated shifts of the stretching O-H frequencies are in very good agreement with experimental values. Energy decomposition analysis shows that the electrostatic term dominates the stabilization of the O-H···O hydrogen bond clusters, while for the other dimers, polarization, charge transfer, and dispersion become the major stabilizing effects. Springer-Verlag Berlin Heidelberg, 2015 Ethanol dimer nationallicence Potential energy surface analysis nationallicence Hydrogen bond nationallicence Energy decomposition analysis nationallicence Vargas-Caamal Alba Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados del IPN, Apartado Postal 73 Cordemex, 97310, Mérida, Yucatán, Mexico aut Ortiz-Chi Filiberto Instituto Tecnológico de Calkiní en el Estado de Campeche, Av. Ah-Canul s/n, 24900, Calkiní, Campeche, Mexico aut Moreno Diego Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados del IPN, Apartado Postal 73 Cordemex, 97310, Mérida, Yucatán, Mexico aut Restrepo Albeiro Instituto de Química, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia aut Merino Gabriel Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados del IPN, Apartado Postal 73 Cordemex, 97310, Mérida, Yucatán, Mexico aut Cabellos José Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados del IPN, Apartado Postal 73 Cordemex, 97310, Mérida, Yucatán, Mexico aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/2(2015-02-01), 1-9 1432-881X 134:2<1 2015 134 214 https://doi.org/10.1007/s00214-015-1615-9 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/s00214-015-1615-9 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Vargas-Caamal Alba Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados del IPN, Apartado Postal 73 Cordemex, 97310, Mérida, Yucatán, Mexico aut NATIONALLICENCE 700 1- Ortiz-Chi Filiberto Instituto Tecnológico de Calkiní en el Estado de Campeche, Av. Ah-Canul s/n, 24900, Calkiní, Campeche, Mexico aut NATIONALLICENCE 700 1- Moreno Diego Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados del IPN, Apartado Postal 73 Cordemex, 97310, Mérida, Yucatán, Mexico aut NATIONALLICENCE 700 1- Restrepo Albeiro Instituto de Química, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia aut NATIONALLICENCE 700 1- Merino Gabriel Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados del IPN, Apartado Postal 73 Cordemex, 97310, Mérida, Yucatán, Mexico aut NATIONALLICENCE 700 1- Cabellos José Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados del IPN, Apartado Postal 73 Cordemex, 97310, Mérida, Yucatán, Mexico aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/2(2015-02-01), 1-9 1432-881X 134:2<1 2015 134 214