Intermolecular interaction study of Ag-amino acid biomolecular complex using vibrational spectroscopic techniques and density functional theory method

Development of gold(i) phosphorescent tweezers for sensing applications

“…The formation energy of these adducts was then refined by calculating the deformation suffered by the host and guest upon formation of the host : guest adduct and the BSSE-correction interaction energies. 58,59…”

“…The formation energy of these adducts was then refined by calculating the deformation suffered by the host and guest upon formation of the host : guest adduct and the BSSE-correction interaction energies. 58,59 The obtained values for the corrected-formation energies of the host : guest adducts follow the order: diphenyl fluoride (−14.6 kcal mol −1 ) < anthracene (−10.7 kcal mol −1 ) < naphthalene (−8.2 kcal mol −1 ) < phenanthrene (−5.2 kcal mol −1 ). The heptane fluoride-optimized host : guest interaction was discarded because the guest was not encapsulated (Fig.…”