Bridging the gap between the topological and orbital description of hydrogen bonding: the case of the formic acid dimer and its sulfur derivatives.
Several molecular descriptors, based on topological approaches as well as on a more traditional orbital-based decomposition, have been used to asses relations with hydrogen bond strengths in a series of formic acid dimers and its sulfur derivatives. Particular attention has been devoted to the analysis of the core-valence bifurcation topological index and to the bond order index. Their values are seen to be linearly related to bond energies estimated through a bond-energy-bond-order relationship; also, the mean value of the topological index appears to be related to the complexation energy computed by methods based on density functional theory. The dependence of the index upon the donor-acceptor couple in relation to its applicability is discussed.
Gutiérrez-Oliva
Soledad
S
Laboratorio de Química Teórica Computacional (QTC), Facultad de Química, Pontificia Universidad Católica de Chile, Casilla 306, Correo 22, Santiago, Chile.
Joubert
Laurent
L
Adamo
Carlo
C
Bulat
Felipe A
FA
Zagal
José H
JH
Toro-Labbé
Alejandro
A
D003198:Computer Simulation; D019281:Dimerization; D005561:Formates / Q000737:chemistry*; D006860:Hydrogen Bonding; D008956:Models, Chemical; D013457:Sulfur Compounds / Q000737:chemistry*
D005561:Formates; D013457:Sulfur Compounds