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• W3213999987 startingPage "113512" @default.
• W3213999987 abstract "Nine adamantane derivatives’ interaction on B9N9 was systematically studied by using quantum chemistry techniques at the ωb97xd/def2tzvp level. We investigated the effect of the interaction of nine unimolecular and dimolecular adamantane derivatives on B9N9 in both vacuum and solvent (water, CCl4) environments by calculating bond distance, interaction energy, density of states, and frontier molecular orbitals and by performing charge and electrostatic-potential analyses. The most notable feature is the different interaction behaviors between the B9N9 ring and the nine adamantane derivatives. Second-order symmetry-adapted perturbation theory analysis was performed to quantify the nature of interactions. Our investigations establish the high potential of boron nitride ring compounds for use in drug transport." @default.
• W3213999987 created "2021-11-22" @default.
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• W3213999987 date "2022-01-01" @default.
• W3213999987 modified "2023-10-18" @default.
• W3213999987 title "Theoretical investigations of the interaction between B9N9 ring and nine adamantane derivatives" @default.
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• W3213999987 doi "https://doi.org/10.1016/j.comptc.2021.113512" @default.
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