AB INITIO QUANTUM CHEMICAL STUDIES IN CTAB

Subject Areas : Journal of Physical & Theoretical Chemistry

F. Naderi ¹ , M. Monajjemi ² , M. Yari ³ , K. Bakhshi ⁴

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Received: 2015-04-25 Accepted : 2015-04-25 Published : 2007-04-01

Keywords: Surfactant, CTAB, Freq, chemical shift,

Abstract :

Quaternary ammonium compounds (QACS) are employed both as disinfectants for manual processing lines and surfaces in the food industry, and in human medicine area. QACS also cause cell death by protein denaturation . One of the QAC is cetyl trimethyl ammonium bromide (CTAB) that appears to rapture the cell membrane. The primary site of action of CTAB has been suggested to be the lipid components of the membrane, causing cell lysis as secondary effect. For these important roles of CTAB as a cationic surfactant, CTA (cetyl trimethyl ammonium) was studied as the main active site of CTAB. After optimization the values of thermodynamic functions, chemical shifts and Mulliken charges were obtained by calculation in Gaussian 98 program