TY - JOUR
T1 - Cooperative effects in weak interactions
T2 - Enhancement of tetrel bonds by intramolecular hydrogen bonds
AU - Trujillo, Cristina
AU - Alkorta, Ibon
AU - Elguero, José
AU - Sánchez-Sanz, Goar
N1 - Funding Information:
We thank the Ministerio de Ciencia e Innovación (Project No. CTQ2015-63997-C2-2-P) and the Comunidad Autónoma de Madrid (Project FOTOCARBON, ref S2013/MIT-2841) for continuous support. Thanks are given to the CTI (CSIC), and to the Irish Centre for High-End Computing (ICHEC) for the provision of computational facilities.
Funding Information:
Funding: We thank the Ministerio de Ciencia e Innovación (Project No. CTQ2015-63997-C2-2-P) and the Comunidad Autónoma de Madrid (Project FOTOCARBON, ref S2013/MIT-2841) for continuous support.
Publisher Copyright:
© 2019 by the authors.
PY - 2019/1/16
Y1 - 2019/1/16
N2 - A series of silyl and germanium complexes containing halogen atoms (fluorine and chlorine atoms) and exhibiting tetrel bonds with Lewis bases were analyzed by means of Møller-Plesset computational theory. Binding energies of germanium derivatives were more negative than silicon ones. Amongst the different Lewis bases utilized, ammonia produced the strongest tetrel bonded complexes in both Ge and Si cases, and substitution of the F atom by Cl led to stronger complexes with an ethylene backbone. However, with phenyl backbones, the fluorosilyl complexes were shown to be less stable than the chlorosilyl ones, but the opposite occurred for halogermanium complexes. In all the cases studied, the presence of a hydroxyl group enhanced the tetrel bond. That effect becomes more remarkable when an intramolecular hydrogen bond between the halogen and the hydrogen atom of the hydroxyl group takes places.
AB - A series of silyl and germanium complexes containing halogen atoms (fluorine and chlorine atoms) and exhibiting tetrel bonds with Lewis bases were analyzed by means of Møller-Plesset computational theory. Binding energies of germanium derivatives were more negative than silicon ones. Amongst the different Lewis bases utilized, ammonia produced the strongest tetrel bonded complexes in both Ge and Si cases, and substitution of the F atom by Cl led to stronger complexes with an ethylene backbone. However, with phenyl backbones, the fluorosilyl complexes were shown to be less stable than the chlorosilyl ones, but the opposite occurred for halogermanium complexes. In all the cases studied, the presence of a hydroxyl group enhanced the tetrel bond. That effect becomes more remarkable when an intramolecular hydrogen bond between the halogen and the hydrogen atom of the hydroxyl group takes places.
KW - Binding energy
KW - Intramolecular hydrogen bonds
KW - MP2
KW - Non-covalent interactions
KW - Tetrel bonds
UR - http://www.scopus.com/inward/record.url?scp=85060088327&partnerID=8YFLogxK
U2 - 10.3390/molecules24020308
DO - 10.3390/molecules24020308
M3 - Article
C2 - 30654469
AN - SCOPUS:85060088327
SN - 1420-3049
VL - 24
JO - Molecules
JF - Molecules
IS - 2
M1 - 308
ER -