Theoretical studies of capsular complexes of C-2V-symmetrical resorcin4 arene tetraesters with tetramethylammonium cation

G Dolgonos and A Tsukanov and SG Psakhie and O Lukin and O Gurbych and A Shivanyuk, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1159, 12-17 (2019).

DOI: 10.1016/j.comptc.2019.05.006

Dimeric capsular complexes of two C-2V-symmetrical resorcin4arene tetraesters with tetramethylammonium cation have been analyzed by a number of theoretical tools to rationalize the experimentally observed preferential formation of heterodimeric complexes over homodimeric ones. These tools range from purely empirical (force fields) to quantum chemical (density-functional theory) approaches. The importance of solvent and thermal effects on the final stabilities of capsular complexes has also been addressed. It has been clearly demonstrated that the quality of results obtained with the empirical force fields improves through the respective molecular dynamics simulations employing Mulliken atomic charges in both gas phase and in a solvent. On the quantum chemical side, density-functional theory calculations including the solvent model based on density (SMD) and thermal corrections resulted in a correct energetic preference of a heterodimeric structure over homodimeric ones.

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