Abstract Two surfactants based on maleic anhydride
were synthesized by esterification with fatty alcohols C10,
C12 and C14 to produce half esters [I–III]. Nonionic surfactant monoesters [I–III]a–c synthesized by ethoxylation
of [I–III] with different moles of ethylene oxide [6, 8 and
10] in the presence of K10 clay as an untraditionally catalyst. The later products were sulfonated to produce nonionic–anionic surfactants [IV–VI]a–c. The structures of
synthesized surfactant were elucidated by FTIR and 1HNMR data. Their surface activity and biodegradability
were determined. All the synthesized surfactants showed
good surface activity and biodegradability, but anionicnonionic type has better effect than nonionic one. Quantum
chemical calculations were utilized to explore the electronic structure and stability of these compounds. Computational studies have been carried out at the PM3
semiempirical molecular orbitals level, to establish the
highest occupied molecular orbital–lowest unoccupied
molecular orbital, ionization potential energy and ESP
mapping of these compounds. Also, the absorption, distribution, metabolism, elimination and toxic properties were
studied to gain a clear view of the oral bioavailability of
these compounds.