期刊
CHEMICAL PHYSICS LETTERS
卷 708, 期 -, 页码 159-164出版社
ELSEVIER
DOI: 10.1016/j.cplett.2018.08.018
关键词
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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 pi-pi stacking between benzene-pyridine rings.
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