Dadsetani Mehrdad, Abdolmaleki Ahmad, Zabardasti Abedin
Department of Physics, Lorestan University, Khorramabad, Iran.
Department of Chemistry, Lorestan University, Khorramabad, Iran.
Spectrochim Acta A Mol Biomol Spectrosc. 2016 Nov 5;168:180-189. doi: 10.1016/j.saa.2016.06.004. Epub 2016 Jun 4.
The molecular interaction between S-warfarin (SW) and a single water molecule was investigated using the B3LYP method at 6-311++G(d,p) basis set. The vibrational spectra of the optimized complexes have been investigated for stabilization checking. Quantum theories of atoms in molecules, natural bond orbitals, molecular electrostatic potentials and energy decomposition analysis methods have been applied to analyze the intermolecular interactions. The intermolecular charge transfer in the most stable complex is in the opposite direction from those in the other complexes. The optical spectra and the hyperpolarizabilities of SW-water hydrogen bond complexes have been computed.
使用B3LYP方法在6-311++G(d,p)基组下研究了S-华法林（SW）与单个水分子之间的分子相互作用。对优化后的配合物的振动光谱进行了研究以检查稳定性。应用分子中的原子量子理论、自然键轨道、分子静电势和能量分解分析方法来分析分子间相互作用。最稳定配合物中的分子间电荷转移方向与其他配合物中的相反。计算了SW-水氢键配合物的光谱和超极化率。
