We proved by computational NMR data the effect of donating/withdrawing substituents on the A and B complexes in a molecular seesaw balance. The results of investigations were computationally examined by using binding energies, NMR analyse, SAPT decomposition, geomatrical parameters, AIM and NBO analyse at M05-2X/aug-cc-pVDZ level of theory. These substituents affect the stability of optimized complexes so that A and B complexes without substituent (X = H) have minimum binding energies documented the greatest impact of donating/withdrawing substituents. Results show the A complexes is stable than B complexes due to the greater ability of π-π stacking between benzene-pyridine rings.

我们通过计算NMR数据证明了在分子跷跷板平衡中，A / B配合物的供/撤出取代基的作用。通过使用结合能，NMR分析，SAPP分解，几何参数，AIM和NBO在M05-2X / aug-cc-pVDZ理论水平上进行分析，对调查结果进行了计算。这些取代基影响优化的配合物的稳定性，因此没有取代基的A和B配合物（X = H）具有最小的结合能，这证明了捐赠/撤出取代基的最大影响。结果表明，由于苯吡啶环之间的π-π堆积能力更大，A配合物比B配合物更稳定。