New basis sets for the evaluation of interaction-induced electric properties in hydrogen-bonded complexes

2012 ◽  
Vol 34 (4) ◽  
pp. 275-283 ◽  
Author(s):  
Angelika Baranowska-Łączkowska ◽  
Berta Fernández ◽  
Robert Zaleśny
Keyword(s):  
Electric Properties ◽  
Basis Sets ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Xα local spin density calculations of the 1:1 hydrogen-bonded complexes formed by water, ammonia, and hydrogen fluoride

1990 ◽  
Vol 68 (7) ◽  
pp. 1233-1237 ◽  
Author(s):  
E. C. Vauthier ◽  
V. Barone ◽  
C. Minichino ◽  
S. Fliszàr
Keyword(s):  
Spin Density ◽  
Basis Sets ◽  
Local Spin Density Approximation ◽  
Hartree Fock ◽  
Dissociation Energies ◽  
Local Spin ◽  
Extended Basis ◽  
Selection Of ◽  
Bonded Complexes ◽  
Hydrogen Bonded

The dissociation energies of the 1:1 hydrogen-bonded complexes formed by NH3, H2O, and HF were computed in the LCGTO-Xα local spin density approximation using extended basis sets. Attention was given to the appropriate selection of α. The order of stability of the various complexes reflects well their acid–base properties, in general agreement with experimental data and refined post Hartree–Fock computations. Keywords: hydrogen bonds, Xα method, local spin density method.

HETEROCYCLIC HYDROGEN BONDED COMPLEXES INVOLVING THREE AND FIVE MEMBERS: A QUANTUM CHEMICAL STUDY ABOUT THE CASE OF THE NONLINEARITY ON THE HYDROGEN BONDING

2007 ◽  
Vol 06 (04) ◽  
pp. 647-660 ◽  
Author(s):  
BOAZ GALDINO DE OLIVEIRA ◽  
REGIANE DE CÁSSIA MARITAN UGULINO DE ARAÚJO ◽  
ANTÔNIO BEZERRA DE CARVALHO ◽  
MOZART NEVES RAMOS
Keyword(s):  
Hydrofluoric Acid ◽  
Quantum Chemical Study ◽  
Lone Pair ◽  
Basis Sets ◽  
Hydrogen Atoms ◽  
Electronic Density ◽  
Specific Calculation ◽  
Secondary Interaction ◽  
Bonded Complexes ◽  
Hydrogen Bonded

B3LYP/6-311++G(d,p) and B3LYP/6-31G(d,p) theoretical levels combined with topological calculations based on the theory of atoms in molecules (AIM) were used to study the formation of intermolecular interactions on heterocyclic hydrogen-bonded complexes formed by ethylene oxide, sulfide oxide, 2,5-dihydrofuran, thiophene, and the hydrofluoric acid. As observed, the electrophilic attack of the hydrofluoric acid occur aligned to the n lone pair of the heteroatom of the cyclic systems, the modeled structure of the hydrogen-bonded complexes is interpreted in terms of the intermolecular parameters of the (n ⋯ HF ) hydrogen bond, such as its R(n ⋯ HF ) distance, ΔE C binding energy, and the new υ(n ⋯ HF ) stretching vibrational mode. From these criteria, a relationship between the strength (R, ΔE C and υ) of the hydrogen bonds and its nonlinearity deviation was verified, which is formed by a secondary interaction between the hydrofluoric acid and axial hydrogen atoms of the cyclic structure. Moreover, even though the Bader's electronic density partitioning has been projected with low dependence from ab initio wave functions, it is shown here that the 6-31G(d,p) basis sets characterized the secondary interaction in geometrical point of view, as well as by means of the AIM protocol through the specific calculation of bond critical points between the fluoride and the axial hydrogen atoms.

Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes

2019 ◽  
Vol 15 (6) ◽  
pp. 3570-3579 ◽  
Author(s):  
Robert Zaleśny ◽  
Miroslav Medved’ ◽  
Sebastian P. Sitkiewicz ◽  
Eduard Matito ◽  
Josep M. Luis
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
High Order ◽  
Electric Properties ◽  
Functional Theory ◽  
Bonded Complexes ◽  
Hydrogen Bonded
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