Department of Chemistry, Roudehen Branch, Islamic Azad University, Roudehen P.O. Box 189, Iran.
School of Chemical Engineering, Yeungnam University, Gyeongsan 38541, Gyeongbuk, Korea.
Molecules. 2022 Jun 22;27(13):4011. doi: 10.3390/molecules27134011.
In this study, we used density functional theory (DFT) and natural bond orbital (NBO) analysis to determine the structural, electronic, reactivity, and conformational features of 2,5,5-trimethyl-1,3,2-di-heteroatom (X) phosphinane-2-sulfide derivatives (X = O (compound ), S (compound ), and Se (compound )). We discovered that the features improve dramatically at 6-31G** and B3LYP/6-311+G** levels. The level of theory for the molecular structure was optimized first, followed by the frontier molecular orbital theory development to assess molecular stability and reactivity. Molecular orbital calculations, such as the HOMO-LUMO energy gap and the mapping of molecular electrostatic potential surfaces (MEP), were performed similarly to DFT calculations. In addition, the electrostatic potential of the molecule was used to map the electron density on a surface. In addition to revealing molecules' size and shape distribution, this study also shows the sites on the surface where molecules are most chemically reactive.
在这项研究中，我们使用密度泛函理论（DFT）和自然键轨道（NBO）分析来确定 2,5,5-三甲基-1,3,2-二杂原子（X）膦烷-2-硫代衍生物（X = O（化合物），S（化合物）和 Se（化合物））的结构、电子、反应性和构象特征。我们发现，在 6-31G和 B3LYP/6-311+G水平上，这些特征显著提高。首先优化了分子结构的理论水平，然后发展了前沿分子轨道理论，以评估分子的稳定性和反应性。分子轨道计算，如 HOMO-LUMO 能隙和分子静电势表面（MEP）的映射，与 DFT 计算类似地进行。此外，还使用分子的静电势来绘制分子表面上的电子密度图。除了揭示分子的大小和形状分布外，这项研究还显示了分子表面上最具化学反应性的部位。
