Gaussian density functional calculations on hydrogen-bonded systems

1992 ◽  
Vol 114 (11) ◽  
pp. 4391-4400 ◽  
Author(s):  
Fiona Sim ◽  
Alain St. Amant ◽  
Imre Papai ◽  
Dennis R. Salahub
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Gaussian Density ◽  
Hydrogen Bonded Systems ◽  
Hydrogen Bonded

Density Functional calculations for some hydrogen-bonded systems. Influence of a dielectric surrounding

1995 ◽  
Vol 73 (5) ◽  
pp. 710-715 ◽  
Author(s):  
Y. Jeanvoine ◽  
F. Bohr ◽  
M.F. Ruiz-López
Keyword(s):  
Experimental Data ◽  
Density Functional Calculations ◽  
Liquid State ◽  
Density Functional ◽  
Cooperative Effect ◽  
Bond Density ◽  
Hydrogen Bonded Systems ◽  
Good Agreement ◽  
Dielectric Environment ◽  
Hydrogen Bonded

We present Density Functional calculations for hydrogen-bonded systems with small, medium, and large association energies, in a vacuum and in a dielectric environment. The results are in reasonably good agreement with accurate ab initio results and available experimental data. They confirm that DFT is very promising for modeling liquid state properties. Keywords: hydrogen bond, Density Functional, cooperative effect, liquid state.

CAN SEMIEMPIRICAL QUANTUM MODELS CALCULATE THE BINDING ENERGY OF HYDROGEN BONDING FOR BIOLOGICAL SYSTEMS?

2009 ◽  
Vol 08 (04) ◽  
pp. 691-711 ◽  
Author(s):  
FENG FENG ◽  
HUAN WANG ◽  
WEI-HAI FANG ◽  
JIAN-GUO YU
Keyword(s):  
Hydrogen Bonding ◽  
Amino Acid ◽  
Amino Acid Residue ◽  
Density Functional ◽  
Biological Systems ◽  
Binding Energies ◽  
Semiempirical Model ◽  
Hydrogen Bonded Systems ◽  
High Level ◽  
Hydrogen Bonded

A modified semiempirical model named RM1BH, which is based on RM1 parameterizations, is proposed to simulate varied biological hydrogen-bonded systems. The RM1BH is formulated by adding Gaussian functions to the core–core repulsion items in original RM1 formula to reproduce the binding energies of hydrogen bonding of experimental and high-level computational results. In the parameterizations of our new model, 35 base-pair dimers, 18 amino acid residue dimers, 14 dimers between a base and an amino acid residue, and 20 other multimers were included. The results performed with RM1BH were compared with experimental values and the benchmark density-functional (B3LYP/6-31G**/BSSE) and Möller–Plesset perturbation (MP2/6-31G**/BSSE) calculations on various biological hydrogen-bonded systems. It was demonstrated that RM1BH model outperforms the PM3 and RM1 models in the calculations of the binding energies of biological hydrogen-bonded systems by very close agreement with the values of both high-level calculations and experiments. These results provide insight into the ideas, methods, and views of semiempirical modifications to investigate the weak interactions of biological systems.

THEORETICAL STUDY OF HYDROGEN BONDED CLUSTERS OF AMMONIA AND FULMINIC ACID

2008 ◽  
Vol 07 (02) ◽  
pp. 277-286 ◽  
Author(s):  
ABEDIEN ZABARDASTI ◽  
SAEID AMANI ◽  
MARYAM SALEHNASSAJ ◽  
ALI H. KIANFARD
Keyword(s):  
Ab Initio ◽  
Density Functional Calculations ◽  
Cluster Size ◽  
Density Functional ◽  
Theoretical Study ◽  
Cooperative Effect ◽  
Stabilization Energy ◽  
Topological Parameters ◽  
Hydrogen Bonded

Ab initio and density functional calculations are used to analyze the interaction between a molecule of fulminic acid with one, two, three, and four molecules of ammonia along with a 2:2 complex at B3LYP/6-311++G(d, p) and MP2/6-311++G(d, p) computational levels. Cooperative effect (CE) in terms of stabilization energy of clusters is calculated and discussed as well. For the studied clusters, the CE is increased with increasing cluster size. Red shifts of H – C stretching frequency for complexes involving HCNO as H -donor are predicted. Atom in molecules is used to analyze the cooperative effect on topological parameters.

Density functional studies of hydrogen-bonded systems

2001 ◽  
Vol 263 (2-3) ◽  
pp. 221-230 ◽  
Author(s):  
Jan Lundell ◽  
Zdzislaw Latajka
Keyword(s):  
Density Functional ◽  
Functional Studies ◽  
Hydrogen Bonded Systems ◽  
Hydrogen Bonded
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