Mapping molecular electrostatic potential (MESP) maps for chemical structure has become of great concern. Since it may explain valuable information about the interaction, active sites as well as determining the nature of chemical addition, through which a molecule is most probable to undergo; either electrophilic or nucleophilic addition. Calculations at a DFT high theoretical level and MESP maps for fulleropyrrolidine and its derivatives were carried out. The relation between total dipole moment (TDM) and the constructed MESPs were also investigated. Three different series of fulleropyrrolidine derivatives; ortho, meta and para, were presented. Results show that positioning the same element at different sites may change significantly TDM of the structure. The electron density of the fullerene structure appears as a red ellipse shape indicating an extremely negative region that is most likely to undergo nucleophilic reactions. The addition of electronegative substitutes; O and N, creates negative potentials at the terminal of the structure referring that electrophilic reactions are most probable there. The negative potential of fullerene core has the main role in determining the TDM direction.

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绘制富勒吡咯烷及其衍生物的分子静电势 (MESP)

绘制化学结构的分子静电势 (MESP) 图已成为人们非常关注的问题。因为它可以解释关于相互作用、活性位点以及确定化学加成性质的有价值的信息，分子最有可能通过它进行；亲电或亲核加成。对富勒吡咯烷及其衍生物进行了 DFT 高理论水平的计算和 MESP 图。还研究了总偶极矩 (TDM) 与构建的 MESP 之间的关系。三个不同系列的富勒吡咯烷衍生物；介绍了正、元和对。结果表明，在不同位置放置相同的元件可能会显着改变结构的 TDM。富勒烯结构的电子密度显示为红色椭圆形，表示极负区域，最有可能发生亲核反应。添加电负性替代物；O 和 N 在结构末端产生负电位，表示那里最有可能发生亲电反应。富勒烯核的负电位在决定 TDM 方向方面起主要作用。