Ab initio characterizations of molecular structures, conformation energies, and hydrogen-bonding properties for polyurethane hard segments

1993 ◽  
Vol 26 (22) ◽  
pp. 5924-5936 ◽  
Author(s):  
H. Sun
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Molecular Structures ◽  
Bonding Properties ◽  
Hard Segments

Ion solvation by dipolar aprotic solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ion Solvation ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Solvation Energies ◽  
Dipolar Aprotic Solvents ◽  
Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

The hydrogen-bonding properties of a room temperature phosphorescence cellulose substrate

1986 ◽  
Vol 90 (21) ◽  
pp. 4941-4945 ◽  
Author(s):  
Georg W. Suter ◽  
Alan J. Kallir ◽  
Urs P. Wild ◽  
Tuan Vo-Dinh
Keyword(s):  
Hydrogen Bonding ◽  
Room Temperature ◽  
Room Temperature Phosphorescence ◽  
Cellulose Substrate ◽  
Bonding Properties

scholarly journals Uranium(iv) cyclobutadienyl sandwich compounds: synthesis, structure and chemical bonding

2020 ◽  
Vol 56 (6) ◽  
pp. 944-947 ◽  
Author(s):  
Nikolaos Tsoureas ◽  
Akseli Mansikkamäki ◽  
Richard A. Layfield
Keyword(s):  
Chemical Bonding ◽  
Molecular Structures ◽  
Sandwich Complexes ◽  
Sandwich Complex ◽  
Sandwich Compounds ◽  
Bonding Properties ◽  
Half Sandwich

The synthesis, molecular structures and bonding properties of two uranium(iv) cyclobutadienyl half-sandwich complexes and a doubly activated cyclobutadienyl sandwich complex are described.

N-Heterocyclic Carbenes and Parent Cations: Acidity, Nucleophilicity, Stability, and Hydrogen Bonding-Electrochemical Study and Ab Initio Calculations

2016 ◽  
Vol 3 (7) ◽  
pp. 1133-1141 ◽  
Author(s):  
Marta Feroci ◽  
Isabella Chiarotto ◽  
Francesca D'Anna ◽  
Fabrizio Gala ◽  
Renato Noto ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Heterocyclic Carbenes ◽  
Electrochemical Study

Viscoelastic Behavior of Segmented Elastomers

1967 ◽  
Vol 40 (4) ◽  
pp. 1105-1110 ◽  
Author(s):  
Stuart L. Cooper ◽  
Arthur V. Tobolsky
Keyword(s):  
Hydrogen Bonding ◽  
Glass Transition ◽  
High Temperature ◽  
Transition Temperature ◽  
Glass Transition Temperature ◽  
Viscoelastic Behavior ◽  
Temperature Transition ◽  
Hydrogen Bonding Interactions ◽  
Structural Nature ◽  
Hard Segments

Abstract Viscoelastic behavior of linear segmented elastomers was examined. The unusual properties found in spandex systems are also observable in hydrocarbon block co-polymers, indicating that hydrogen bonding interactions are perhaps not essential. Low temperature properties of segmented systems are governed by the structural nature of the associated flexible segments, which determines the value of the major glass transition temperature (Tg). It appears that an association of the hard segments provides a broad temperature range of enhanced rubbery modulus. This occurs between the major Tg and a secondary high temperature transition.

Theoretical ab initio study of substituted benzene trimer: Interplay between hydrogen bonding and π–π interactions

2011 ◽  
Vol 975 (1-3) ◽  
pp. 106-110 ◽  
Author(s):  
Carolina Estarellas ◽  
Antonio Frontera ◽  
David Quiñonero ◽  
Pere M. Deyà
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Π Interactions
Sign in / Sign up

Export Citation Format

Share Document