Dipole moments of some 3- and 4- substituted phthalimides and phthalic anhydrides. Influence of steric and resonance effects

1974 ◽  
Vol 39 (11) ◽  
pp. 1527-1531 ◽  
Author(s):  
Lyman R. Caswell ◽  
Lily Y. Soo ◽  
Daisy H. Lee ◽  
Rosemary G. Fowler ◽  
Jo Anne B. Campbell
Keyword(s):  
Dipole Moments ◽  
Resonance Effects ◽  
Phthalic Anhydrides

scholarly journals The alkyl group is a -I + R substituent

2018 ◽  
Vol 28 (4) ◽  
Author(s):  
Luis Salvatella
Keyword(s):  
Alkyl Group ◽  
Dipole Moments ◽  
Substituent Effects ◽  
Uv Spectra ◽  
Substitution Effects ◽  
Resonance Effects ◽  
Alkyl Groups ◽  
Alkyl Substitution ◽  
Donor Substituent ◽  
Electron Donor Substituent

Electronic substituent effects are usually classified as inductive (through σ-bonds) and resonance effects (via π-bonds). The alkyl group has been usually regarded as aσ -electron donor substituent (+I effect, according to the Ingold’s classification). However, a σ-withdrawing, π-donor effect (-I + R pattern) allows explaining the actual electron-withdrawing behavior of alkyl groups when bound to sp³ carbon atoms as well as their well-known electron-releasing properties when attached to sp² or sp atoms. Alkyl substitution effects on several molecular properties (dipole moments, NMR, IR, and UV spectra, reactivity in gas phase and solution) are discussed.

Dipole moments and tautomeric equilibria of some aroylacetanilides

1981 ◽  
Vol 78 ◽  
pp. 155-159 ◽  
Author(s):  
Magdi M. Naoum ◽  
Hakim G. Shinouda ◽  
Ahmed S. Shawali ◽  
Hanna A. Rizk
Keyword(s):  
Dipole Moments ◽  
Tautomeric Equilibria

A New Type of Precision Tire

1988 ◽  
Vol 16 (4) ◽  
pp. 200-207
Author(s):  
O. B. Tretyakov
Keyword(s):  
Stress Concentration ◽  
Failure Rates ◽  
Stress Strain ◽  
Radial Tire ◽  
Resonance Effects ◽  
Precision Stage ◽  
New Type ◽  
Degree Of Order

Abstract A process is suggested for improving the rubber-cord composite in a radial tire through precision stage-by-stage molding of its parts. This starts by casting an inner elastomeric envelope of the carcass from a liquid oligomer mix. The full molding technology uses acoustic and resonance effects to optimize the degree of order of the structure and of rubber uniformity. The resultant precision tires should have a higher degree of order of both macro- and microstructure than do present commercial tires. Reduced stress concentration in locations that have high failure rates in commercial tires are considered. A new theory, CSSOT, is used for optimizing tires from results of stress-strain cycles.

A Transferable, Polarisable Force Field for Ionic Liquids

2019 ◽  
Author(s):  
Kateryna Goloviznina ◽  
José N. Canongia Lopes ◽  
Margarida Costa Gomes ◽  
Agilio Padua
Keyword(s):  
Ionic Liquids ◽  
Force Field ◽  
Force Fields ◽  
Dipole Moments ◽  
Van Der Waals Interactions ◽  
First Principles Calculations ◽  
Ion Diffusion ◽  
Fixed Integer ◽  
Molecular Compounds ◽  
Induced Dipoles

A general, transferable polarisable force field for molecular simulation of ionic liquids and their mixtures with molecular compounds is developed. This polarisable model is derived from the widely used CL\&P fixed-charge force field that describes most families of ionic liquids, in a form compatible with OPLS-AA, one of the major force fields for organic compounds. Models for ionic liquids with fixed, integer ionic charges lead to pathologically slow dynamics, a problem that is corrected when polarisation effects are included explicitly. In the model proposed here, Drude induced dipoles are used with parameters determined from atomic polarisabilities. The CL\&P force field is modified upon inclusion of the Drude dipoles, to avoid double-counting of polarisation effects. This modification is based on first-principles calculations of the dispersion and induction contributions to the van der Waals interactions, using symmetry-adapted perturbation theory (SAPT) for a set of dimers composed of positive, negative and neutral fragments representative of a wide variety of ionic liquids. The fragment approach provides transferability, allowing the representation of a multitude of cation and anion families, including different functional groups, without need to re-parametrise. Because SAPT calculations are expensive an alternative predictive scheme was devised, requiring only molecular properties with a clear physical meaning, namely dipole moments and atomic polarisabilities. The new polarisable force field, CL\&Pol, describes a broad set set of ionic liquids and their mixtures with molecular compounds, and is validated by comparisons with experimental data on density, ion diffusion coefficients and viscosity. The approaches proposed here can also be applied to the conversion of other fixed-charged force fields into polarisable versions.<br>

Sign in / Sign up

Export Citation Format

Share Document