【摘要】 在气相、苯、乙醇和水中,用自洽反应场(self consistent reaction field)模型,在Hartree-Fock(HF)/lanl2dz的水平上对十二烷基磺酸钠的初始构象进行全几何优化、频率计算和NBO分析,研究十二烷基磺酸钠的几何结构、电荷分布和能量性质,并对结果进行比较。结果表明,十二烷基磺酸钠的负电荷主要集中在氧原子上,随着溶剂极性的增加,负电荷由在气相中的相差0.121 84到水中的0.012 14,分布趋于分散;LUMO轨道主要集中在非烷基端,且溶剂极性越大,电子云分布越分散,表面活性越强;偶极矩由气相中的7.346 50 Debye增大到水中的11.157 40 Debye;LUMO的能量由气相中的0.000 47a.u.增加到水中的0.053 67a.u.,使十二烷基磺酸钠跃迁时降低的能量增多,水中的构象更稳定。更多还原

【Abstract】 The preliminary conformations of sodium dodecyl sulfonate has been fully geometrical optimized,calculated by frequency and analyzed with NBO using self consistent renction field(SCRF) at HF(Hartree-Fock)/lanl2dz level in the solvent of benzene,ethanol, and water.The molecular geometrical conformations,electronic distributions and energy properties are explored.It is found that the main negative charges are concentrated on the oxygen atoms,negative electronics distributing tends to spread around according to the quantities increasing from 0.121 84 in gas to 0.012 14 in water.The greater the solvent polarity is,the more dispersed electron cloud distributes and the stronger the surfactant is.The dipole moment increased from 7.346 50 Debye in gas to 11.157 40 Debye in water. The increased energy form 0.000 47 a.u.in gas to 0.053 67 a.u.in water resulted in the depressed energy of sodium dodecyl sulfon- ate increasing when transited.Therefore,the conformation in water is more stable.更多还原