scholarly journals Investigation of the role of the C-PCM solvent effect in reactivity indices

2005 ◽  
Vol 117 (5) ◽  
pp. 583-589 ◽  
Author(s):  
Piotr Ordon ◽  
Akitomo Tachibana
Keyword(s):  
Solvent Effect ◽  
Reactivity Indices

Solvent effect on the conformational behavior of substituted spiro[4.5]decanes and spiro[5.5]undecanes

1995 ◽  
Vol 73 (5) ◽  
pp. 703-709 ◽  
Author(s):  
S. Sağ Erdem ◽  
T. Varnali ◽  
V. Aviyente ◽  
M.F. Ruiz-Lopez
Keyword(s):  
Solvent Effect ◽  
Electrostatic Interactions ◽  
Multipole Moment ◽  
Semiempirical Methods ◽  
Main Role ◽  
Solvent Interactions ◽  
Reaction Field ◽  
Solvent Models ◽  
Conformational Equilibria

We studied the relatively complex polar systems 6-substituted-1,4-dioxospiro[4.5]decanes and 7-substituted-1,5-dioxospiro[5.5]undecanes with substituents X = CH3, F, Cl, CN, OH, OCH3, and NO2. Solvent effects on the equilibrium have been analysed by means of a Self-Consistent-Reaction-Field model and the PM3 method. Complete geometry optimizations have been carried out for all the structures in the gas phase and in solution. For some substituents, a set of rotamers have been separately optimized. The discussion of the results is focussed on the effects arising from structural aspects and from steric and electrostatic interactions on the axial/equatorial relative stability. The role played by multipole moment is considered. In general, good agreement with available experimental data and with previous theoretical studies has been obtained. Though the use of semiempirical methods and simple solvent models prevents us from reaching definitive conclusions, this approach seems to be very useful in predicting the main role of solute–solvent interactions in conformational equilibria of complex systems for which ab initio calculations cannot be performed. Keywords: conformational equilibria, spiro decanes and undecanes, cavity model, SCRF, solvent effect, PM3 calculations.

A theoretical study of the solvent effect on dissociation reactions. The role of first solvation shell

1983 ◽  
Vol 93 ◽  
pp. 231-243
Author(s):  
P. Demontis ◽  
E.S. Fois ◽  
A. Gamba ◽  
B. Manunza ◽  
G.B. Suffritti ◽  
...  
Keyword(s):  
Solvent Effect ◽  
Theoretical Study ◽  
Solvation Shell

Solvent effect in electrochemical formation of adatom arrays of Pb on Au and the role of coadsorption of anions

1990 ◽  
Vol 287 (1) ◽  
pp. 13-41 ◽  
Author(s):  
B.E. Conway ◽  
J.S. Chacha
Keyword(s):  
Solvent Effect

Factors affecting product formation in the photolysis of α-spirocyclopropyl ketones

1983 ◽  
Vol 61 (5) ◽  
pp. 936-945 ◽  
Author(s):  
Peter Yates ◽  
Patrick Hugh Helferty
Keyword(s):  
Solvent Effect ◽  
Product Formation ◽  
Major Product ◽  
Ring Size ◽  
Factors Affecting ◽  
Hydrocarbon Solvents ◽  
Steric Factors

Photolysis of spiro[2.5]oct-7-en-4-ones results in exclusive β-cleavage in methanol to give 2-ethenylcyclohex-2-en-1-ones and in hydrocarbon solvents to give (E)- and (Z)-2-ethylidenecyclohex-3-en-1-ones. The solvent effect is ascribed to the role of methanol in stabilizing trienol intermediates and engendering their intermolecular ketonization. Photolysis of 8-methylenespiro[2.5]octan-4-ones in methanol gives 2-ethenylcyclohex-2-en-1-ones and bicyclo[4.3.0]non-1(6)-en-2-ones; irradiation in methanol-O-d indicates that the former type of product is formed mainly via a trienol intermediate. Photolysis of 8-methylenespiro[2.5]octan-4-ones in benzene gives 2-ethenylcyclohex-2-en-1-ones together with (E)- and (Z)-2-ethylidene-3-methylenecyclohexan-1-ones; the latter undergo photoconversion to the former during the irradiation. 6,6-Dimethylspiro[2.4]-heptan-4-one on photolysis in methanol undergoes ct-cleavage to give 4-methoxy-7,7-dimethyl-5-oxaspiro[2.5]octane as the major product, whereas under the same conditions 6,6-dimethylspiro[2.5]octan-4-one is reduced to the corresponding alcohol and 6,6,8-trimethylspiro[2.5]octan-4-one undergoes β-cleavage to give 2-ethyl-3,5,5-trimethylcyclohexan-1-one as the major primary product; this trichotomy is interpreted in terms of ring-size and steric factors.

Through-Space7JHF and6JCF Spin-Spin Couplings in 2′,3′-Dideoxy-4′-fluoroalkylnucleosides. The Role of Sugar Ring Conformation and Solvent Effect

1997 ◽  
Vol 35 (3) ◽  
pp. 168-174 ◽  
Author(s):  
Andrea Mele ◽  
Giuliana Salani ◽  
Fiorenza Viani ◽  
Pierfrancesco Bravo
Keyword(s):  
Solvent Effect ◽  
Ring Conformation ◽  
Sugar Ring

The role of hydrogen bonding on supramolecular assembly of the mercury coordination compounds and final structure influenced by solvent effect

2015 ◽  
Vol 429 ◽  
pp. 1-14 ◽  
Author(s):  
Ghodrat Mahmoudi ◽  
Ali Akbar Khandar ◽  
Jan K. Zaręba ◽  
Michał J. Białek ◽  
Masoumeh Servati Gargari ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Solvent Effect ◽  
Coordination Compounds ◽  
Supramolecular Assembly ◽  
Final Structure

Solvent effect on the role of methyl groups in formation of O···HO hydrogen bond in dimethyl ether–methanol complex

2008 ◽  
Vol 862 (1-3) ◽  
pp. 74-79 ◽  
Author(s):  
Qingzhong Li ◽  
Nannan Wang ◽  
Zhiwu Yu
Keyword(s):  
Hydrogen Bond ◽  
Solvent Effect ◽  
Dimethyl Ether ◽  
Methyl Groups

Solvent Effect on the Conformational Equilibrium of 1,2-Dichloroethane in Water. The Role of Solute Polarization

2004 ◽  
Vol 108 (40) ◽  
pp. 8439-8447 ◽  
Author(s):  
Sergio Madurga ◽  
Eudald Vilaseca
Keyword(s):  
Solvent Effect ◽  
Conformational Equilibrium ◽  
Solute Polarization
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