Quantum chemical simulation of the silica-anaesthetic, silica-polymer, and polymer-anaesthetic interactions

Table 1 Model nanoclusters and composite values of E _ad of articaine, ∆ρ , and Е _HOMO and Е _LUMO

Nanoclusters ^a and composite materials	E _bd (eV)	∆ Е _ad (kJ/mol)	∆ ρ ( e )	Е _HOMO (eV)	Е _LUMO (eV)
1	−3,240.84716			−9.265	−1.015
2	−15,685.88357			−10.408	−1.551
3	−44,167.94579			−4.912	4.136
4	−51,616.84388			−5.324	4.351
5	−47,964.94665			−5.557	4.143
2-1	−18,926.95902	−22,029	0.0038
3-1	−47,409.11363	−30,945	−0.0352
4-1	−54,858.02645	−323,665	−0.1092
5а-1	−51,206.36105	−54,737	−0.0510
5b-1	−51,206.33845	−52,557	−0.0323
3-2	−59,855.50188	−161,393	−0.1190	−5.122	2.865
4-2	−67,304.03594	−126,265	−0.1366	−5.709	0.133
3-2-1	−63,096.64194	−28,264	−0.0088

^aThe structures of nanoclusters of composites are given in accordance with Figure 1.