Calculations of the charge distribution in dodecyltrimethylammonium: a quantum chemical investigation

Minisini, Benoît; Chavand, Sylvain; Barthelery, Rudolph; Tsobnang, F.

doi:10.1007/s00894-009-0620-0

Cited by 5 publications

(3 citation statements)

References 60 publications

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“…We used the standard CHARMM force-field parameters for water (TIP3P) and cholesterol, since they are known to correctly predict the solvation free energy of this molecule, a quantity of major importance in the hydrophobic self-assembly processes studied here. The CTAB molecule is composed of a cetyltrimethylammonium cation, modeled following the parameters given in reference , and a bromide (Br – ) counterion, modeled employing the parameters given in reference .…”

Section: Methodsmentioning

confidence: 99%

Quatsomes: Vesicles Formed by Self-Assembly of Sterols and Quaternary Ammonium Surfactants

et al. 2013

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Registro de acceso restringido Este recurso no está disponible en acceso abierto por política de la editorial. No obstante, se puede acceder al texto completo desde la Universitat Jaume I o si el usuario cuenta con suscripción. Registre d'accés restringit Aquest recurs no està disponible en accés obert per política de l'editorial. No obstant això, es pot accedir al text complet des de la Universitat Jaume I o si l'usuari compta amb subscripció. Restricted access item This item isn't open access because of publisher's policy. The full--text version is only available from Jaume I University or if the user has a running suscription to the publisher's contents.

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Section: Methodsmentioning

confidence: 99%

Quatsomes: Vesicles Formed by Self-Assembly of Sterols and Quaternary Ammonium Surfactants

et al. 2013

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“…If no previous work on this phenomenon was identified for non-ionic surfactants, Huibers [35] found the partial charges of the first methylene to be significant for four ionic (anionic, cationic and amphoteric) surfactants on the basis of semiempirical computations (AM1, PM3, MNDO/d). In contrast, Minisini [36], who studied partial charges calculated from Hartree-Fock or DFT methods, found that positive partial charges were distributed throughout the chain of dodecyltrimethylammonium, a cationic surfactant.…”

Section: Partial Chargesmentioning

confidence: 94%

“…The hydrophilic head can withdraw or give electrons to the alkyl chain, as previously shown for ionic surfactants. [35,36] It is of interest to examine such phenomena in non-ionic surfactants. Thus, the partial charge along the alkyl chain and the partial charge of the sugar head were studied.…”

Section: Charge Distributionmentioning

confidence: 99%

Conformations of n -alkyl-α/β- d -glucopyranoside surfactants: Impact on molecular properties

Gaudin

Rotureau

Pezron

et al. 2017

Computational and Theoretical Chemistry

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Sugar-based surfactants are amphiphilic compounds bearing a head group derived from sugar. Such surfactants represent a good alternative to petroleum-based surfactants, because they can be prepared from bio-products and generally have a low toxicity. The conformational flexibility of sugars is well known and since they can form competitive intramolecular hydrogen bonding-like interactions, the most stable conformations are often non-trivial. Calculating molecular descriptors in the context of Quantitative Structure-Property Relationship (QSPR) studies require relevant conformations. To find such conformations and then develop QSPR models, in this study, we carried out a conformational analysis of two anomers, octyl α-D-glucopyranoside and octyl β-D-glucopyranoside, to exhibit the main conformational parameters of glucopyranosides and their influence on some quantum chemical molecular descriptors that could be used in QSPR models of surfactants. From a starting set of 26 conformations for each anomer, optimized at B3LYP/6-31+G(d,p) level of Density Functional Theory, three most significant conformations, common for both glucopyranosides, generated by changing a single dihedral angle, were highlighted as the most significant conformations. The influence of solvent modeled by an implicit solvation model on conformations was discussed. Moreover, the influence of conformations on calculated molecular properties (partial charges, polarisability, and dipole moment) was discussed, for n-alkyl α/β-D-glucopyranosides. It was shown that for the studied alkyl glucosides, 2 the dipole moment is influenced by the choice of conformations, but that the polarisability and the partial charges are less so.

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Theoretical study on charge distribution in cetylpyridinium cationic surfactant

Fizer

2021

J Mol Model

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Calculations of the charge distribution in dodecyltrimethylammonium: a quantum chemical investigation

Cited by 5 publications

References 60 publications

Quatsomes: Vesicles Formed by Self-Assembly of Sterols and Quaternary Ammonium Surfactants

Quatsomes: Vesicles Formed by Self-Assembly of Sterols and Quaternary Ammonium Surfactants

Conformations of n -alkyl-α/β- d -glucopyranoside surfactants: Impact on molecular properties

Theoretical study on charge distribution in cetylpyridinium cationic surfactant

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