Gil Diego M, Tuttolomondo María Eugenia, Ben Altabef Aída
INQUINOA - CONICET - UNT, Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, T4000CAN Tucumán, Argentina.
INQUINOA - CONICET - UNT, Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, T4000CAN Tucumán, Argentina.
Spectrochim Acta A Mol Biomol Spectrosc. 2015;149:408-18. doi: 10.1016/j.saa.2015.04.097. Epub 2015 May 2.
In the present article, the molecular structure of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3 was determined by ab initio (MP2) and DFT calculations using different basis sets. The infrared and Raman spectra for the liquid phase were also recorded and the bands observed were assigned to the vibrational normal modes. The experimental and calculations confirm the presence of two most stable conformers, one with pseudo anti-syn conformation and another with gauche-syn conformation. The study was completed using natural bond orbital (NBO) and AIM analysis. The molecular properties like dipole moment, molecular electrostatic potential surface (MEP) and HOMO-LUMO molecular orbitals were calculated to get a better insight of the properties of the title molecule. Global and local reactivity descriptors were computed in order to predict reactivity and reactive sites on the molecule for nucleophilic, electrophilic and radical attacks.
在本文中，通过使用不同基组的从头算（MP2）和密度泛函理论（DFT）计算，确定了硫代丁酸甲酯（CH3CH2CH2C(O)SCH3）的分子结构。还记录了液相的红外光谱和拉曼光谱，并将观察到的谱带归属为振动简正模式。实验和计算结果证实存在两种最稳定的构象异构体，一种具有假反-顺式构象，另一种具有邻位交叉-顺式构象。该研究使用自然键轨道（NBO）和分子中的原子（AIM）分析完成。计算了偶极矩、分子静电势表面（MEP）和HOMO-LUMO分子轨道等分子性质，以便更好地了解标题分子的性质。计算了全局和局部反应性描述符，以预测分子上亲核、亲电和自由基攻击的反应性和反应位点。
