Chapter 17
Charge Transfer in Beryllium Bonds
and Cooperativity of Beryllium
and Halogen Bonds. A New Perspective
Kateryna Mykolayivna Lemishko, Giovanni Bistoni,
Leonardo Belpassi, Francesco Tarantelli,
M. Merced Montero-Campillo and Manuel Yáñez
Abstract The main characteristics of beryllium bonds formed by the interaction of
different Lewis bases with BeX 2 (X = H, F) moieties have been analyzed by means
of the Charge Displacement (CD) function. This analysis is systematically compared with that provided by other approaches based on the topology of the electron
density, namely the quantum theory of atoms in molecules (QTAIM) and the
electron localization function (ELF). The CD scheme provides a quantitative
description of the charge transfer that gives rise to the formation of beryllium
bonds. For systems of suitable symmetry, its decomposition into symmetry contributions allows to easily identify the mechanisms involved in the charge transfer
process, as well as to quantify possible back-donations. The CD function analysis
also provides a clear quantitative description of cooperativity between the beryllium
and halogen bonds in ternary F 2 Be:FCl:N-base (N-base = NH 3 , NHCH 2 , NCH)
complexes, confirming the trends obtained by the QTAIM and ELF methods. The
different viewpoints each of these methodologies provide are clearly complementary, the CD being the only one that permits to quantify the charge transfer from the
Lewis base to the Lewis acid.
Keywords Charge-Displacement function Á QTAIM Á ELF Á Beryllium bonds Á
Halogen bonds Á Cooperativity
K. Mykolayivna Lemishko Á M. Merced Montero-Campillo Á M. Yáñez (&)
Departamento de Química, Facultad de Ciencias, Módulo 13,
Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC, Cantoblanco,
28049 Madrid, Spain
e-mail: manuel.yanez@uam.es
G. Bistoni Á F. Tarantelli
Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia,
via Elce di Sotto 8, 06123 Perugia, Italy
G. Bistoni Á L. Belpassi Á F. Tarantelli
Istituto di Scienze e Tecnologie Molecolari del CNR (ISTM-CNR),
via Elce di Sotto 8, 06123 Perugia, Italy
© Springer International Publishing Switzerland 2016
R. Chauvin et al. (eds.), Applications of Topological Methods
in Molecular Chemistry, Challenges and Advances in Computational
Chemistry and Physics 22, DOI 10.1007/978-3-319-29022-5_17
461
Charge Transfer in Beryllium Bonds
and Cooperativity of Beryllium
and Halogen Bonds. A New Perspective
Kateryna Mykolayivna Lemishko, Giovanni Bistoni,
Leonardo Belpassi, Francesco Tarantelli,
M. Merced Montero-Campillo and Manuel Yáñez
Abstract The main characteristics of beryllium bonds formed by the interaction of
different Lewis bases with BeX 2 (X = H, F) moieties have been analyzed by means
of the Charge Displacement (CD) function. This analysis is systematically compared with that provided by other approaches based on the topology of the electron
density, namely the quantum theory of atoms in molecules (QTAIM) and the
electron localization function (ELF). The CD scheme provides a quantitative
description of the charge transfer that gives rise to the formation of beryllium
bonds. For systems of suitable symmetry, its decomposition into symmetry contributions allows to easily identify the mechanisms involved in the charge transfer
process, as well as to quantify possible back-donations. The CD function analysis
also provides a clear quantitative description of cooperativity between the beryllium
and halogen bonds in ternary F 2 Be:FCl:N-base (N-base = NH 3 , NHCH 2 , NCH)
complexes, confirming the trends obtained by the QTAIM and ELF methods. The
different viewpoints each of these methodologies provide are clearly complementary, the CD being the only one that permits to quantify the charge transfer from the
Lewis base to the Lewis acid.
Keywords Charge-Displacement function Á QTAIM Á ELF Á Beryllium bonds Á
Halogen bonds Á Cooperativity
K. Mykolayivna Lemishko Á M. Merced Montero-Campillo Á M. Yáñez (&)
Departamento de Química, Facultad de Ciencias, Módulo 13,
Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC, Cantoblanco,
28049 Madrid, Spain
e-mail: manuel.yanez@uam.es
G. Bistoni Á F. Tarantelli
Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia,
via Elce di Sotto 8, 06123 Perugia, Italy
G. Bistoni Á L. Belpassi Á F. Tarantelli
Istituto di Scienze e Tecnologie Molecolari del CNR (ISTM-CNR),
via Elce di Sotto 8, 06123 Perugia, Italy
© Springer International Publishing Switzerland 2016
R. Chauvin et al. (eds.), Applications of Topological Methods
in Molecular Chemistry, Challenges and Advances in Computational
Chemistry and Physics 22, DOI 10.1007/978-3-319-29022-5_17
461