Effect of a carboxylic group on the conformational properties of some gemini surfactants

Molar volumes of derivatives of N,N-bisdimethyl-1,2-ethanediamine of general formula [CnH2n+1OOCCH2(CH3)2N+CH2CH2N+(CH3)2CH2COOCnH2n+1]2Cl− (bis-CnBEC), and betaine ester derivatives of general formula N+(CH3)3CH2COOCnH2n+1Cl− (CnBEC), were calculated by means of molecular connectivity indices and a...

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Bibliographic Details
Published in:Journal of solution chemistry 2007-07, Vol.36 (7), p.845-851
Main Authors: MISIAK, Pawel, ROZYCKA-ROSZAK, Bozenna, MOZRZYMAS, Anna, FISICARO, Emilia
Format: Article
Language:English
Subjects:
Chemistry
Exact sciences and technology
General and physical chemistry
Hydrogen bonding
Molar volume
Molecular dynamics
Solutions
Surface physical chemistry
Surface-active agents: properties
Water chemistry
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Summary:Molar volumes of derivatives of N,N-bisdimethyl-1,2-ethanediamine of general formula [CnH2n+1OOCCH2(CH3)2N+CH2CH2N+(CH3)2CH2COOCnH2n+1]2Cl− (bis-CnBEC), and betaine ester derivatives of general formula N+(CH3)3CH2COOCnH2n+1Cl− (CnBEC), were calculated by means of molecular connectivity indices and an additivity scheme. The COO group contribution in the β-position to the molar volume of bis-CnBEC was found from experimental data to be significantly lower from that for CnBEC and was estimated to be 13.5 cm3⋅mol−1. It is suggested that this effect is due to hydrogen bonding between the carboxyl groups via water molecules. Molecular dynamics simulations of bis-C12BEC and 14–2–14 molecules in water were performed and suggest that the upper part of the bis-C12BEC, containing the carboxyl groups, is stiffened by its hydration shell.
ISSN:0095-9782
1572-8927
DOI:10.1007/s10953-007-9151-4