RT Journal Article
T1 Highs and Lows of Bond Lengths: Is There Any Limit?
A1 Lobato Fernández, Álvaro
A1 Salvadó, Miguel A.
A1 Recio, J. Manuel
A1 Taravillo Corralo, Mercedes
A1 García Baonza, Valentín
AB Two distinct points on the potential energy curve (PEC) of a pairwise interaction, the zero-energy crossing point and the point where the stretching force constant vanishes, allow us to anticipate the range of possible distances between two atoms in diatomic, molecular moieties and crystalline systems. We show that these bond-stability boundaries are unambiguously defined and correlate with topological descriptors of electron-density-based scalar fields, and can be calculated using generic PECs. Chemical databases and quantum-mechanical calculations are used to analyze a full set of diatomic bonds of atoms from the s-p main block. Emphasis is placed on the effect of substituents in C-C covalent bonds, concluding that distances shorter than 1.14 Å or longer than 2.0 Å are unlikely to be achieved, in agreement with ultra-high-pressure data and transition-state distances, respectively. Presumed exceptions are used to place our model in the correct framework and to formulate a conjecture for chained interactions, which offers an explanation for the multimodal histogram of O-H distances reported for hundreds of chemical systems.
PB Wiley
SN 1433-7851
YR 2021
FD 2021-04-12
LK https://hdl.handle.net/20.500.14352/6781
UL https://hdl.handle.net/20.500.14352/6781
LA eng
NO CRUE-CSIC (Acuerdos Transformativos 2021)
NO Ministerio de Ciencia e Innovación (MICINN)
NO Principado de Asturias FICYT
DS Docta Complutense
RD 13 jul 2025