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首页> 外文期刊>Structural Chemistry >Influence of heteroelement on dipole and quadrupole moments of a series of three-membered rings containing a second, third, fourth, or fifth-row atom: a theoretical investigation
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Influence of heteroelement on dipole and quadrupole moments of a series of three-membered rings containing a second, third, fourth, or fifth-row atom: a theoretical investigation

机译：异素对偶极子和四极孔矩的影响，含有第二，第三，第四或第五行原子的一系列三元环：理论研究

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The influence of heteroelements on the molecular dipole and traceless quadrupole moments of a series of twenty-two three-membered rings (1-22) was theoretically estimated employing levels of theory such as MP2, CCSD, and PBE1PBE in combination with standard Pople's basis set. To an accurate evaluation of these properties, additional calculations on the optimized geometries were performed using the correlation-consistent cc-pVDZ and aug-cc-pVDZ basis sets on the three mentioned methods. In particular, the dipole and quadrupole moments from MP2 and CCSD approaches are comparable to each other for the studied molecules, while PBE1PBE calculations were significantly deviated compared to MP2 and CCSDlevels. High level of theory and large basis sets seemed to be needed to obtain reliable electrical properties in the heterocycles containing heavy atoms. Results demonstrated that the dipole and quadrupole moments are strongly determined by the nature of the heteroatom into ring skeleton, and its magnitude depends on the polarity of C-heteroelement bond. Dipole moment of these molecules 1-22 showed a clear increase with the increase of electronegativity and the atomic size of heteroatom into ring skeleton. Then, high relative dipole moment was found for three-membered rings containing II, IIIA, VIA, and VIIA elements, which is associated to the high polarization of the C-heteroatom bond. A similar behavior was observed for the quadrupole moments of these three-membered rings.
机译：异质元素对分子偶极子和无叶无痕四极的影响，这是一系列二十二个三元环（1-22）的理论上估计了与标准人口基础组合的理论水平，如MP2，CCSD和PBE1PBE等。为了准确评估这些性质，在三种上述方法上使用相关 - 一致的CC-PVDZ和Aug-CC-PVDZ基集进行了优化几何形状的额外计算。特别地，来自MP2和CCSD方法的偶极子和四极其矩相对于所研究的分子彼此相当，而PBE1PBE计算与MP2和CCSDLEVEL相比，显着偏离。高水平的理论和大基板似乎需要在含有重原子的杂环中获得可靠的电性能。结果表明，偶极子和四极素矩强烈地由环骨架的性质强烈地确定，其幅度取决于C-杂粘合键的极性。这些分子1-22的偶极矩随着电负性的增加和杂原子的增加而澄清，杂原子成环骨架。然后，发现高相对偶极力矩对于含有II，IIIA，VIA和VIIA元素的三元环，其与C-杂原子键的高偏振相关。对于这些三元环的四极矩来观察到类似的行为。

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