Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations

Abstract

Drug delivery clusters based on nanocages recently have been the most capable to study. Adipic acid (ADPA) interaction mechanism over nanocages of X(Al/B)12Y(N/P)12 was investigated. We analyzed various electronic, chemical and spectroscopic properties with nanocages of the adsorbed ADPA molecule. Adsorption energies were calculated to study the adsorption of ADPA with nanocages. Raman enhanced surface scattering is used to track the drug as an effective approach to vibrational spectroscopy. Detection of the drug has been investigated using the SERS properties of nanocages. Title drug acts as a donor of electrons and adsorbs at the electrophilic site of nanocages. Variations in chemical descriptors to recognize the sensing property of ADPA-nanocages are also noted. Analysis of various properties explains enhancement which makes it possible to detect the drug in other products.

Theoretical Investigation of the Modeling of Indole –dichlormethane Hydrogen Bonding in Different Solvents

“…These shows the reactivity changes in the system [29]. The HOMO and LUMO are localized on IND with interchange in polarity while in all complexes, HOMO is over the DC and LUMO is over the IND [30,31]. This shows strong charge transfer from DC to IND (Fig.…”

DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects

“…The ΔEgs are 1.0516, 0.1426, 1.2980 and 0.0337 for complexation of Al/B-N/P. It can be inferred that for the complexation of BN and BP, the maximum and lowest changes in Eg was observed [39,40]. Because Eg is a key element in determining a materials electrical conductivity, the BN system is expected to produce more changes in conductivity after complexation.…”

New Hybrid (E)‐4‐((pyren‐1‐ylmethylene)amino)‐N‐(thiazol‐2‐yl)benzenesulfonamide as a Potential Drug Candidate: Spectroscopy, TD‐DFT, NBO, FMO, and MEP Studies**

“…NBO method provides essential information of the molecular systems considering the intra-molecular interactions such as resonance, hyperconjugative, anomeric, etc. In this context, there have been reported [72][73][74][75][85][86][87][88] a lot of works from the simple-organic systems to complex molecules that evaluated the chemical stability, reactivity, and polarizability via using the NBOs approaches and the second-order perturbative energy analysis.…”

“…FMO energy analyses and visuals of them are frequently used for many different fields and molecular systems, from elucidating the electronic structures of basic molecules [66][67][68]72] to determine the activities of complex or very large molecular systems. [78,85,[89][90][91] In this regard, the calculated reactivity parameters were obtained from the three solvent media simulations to look for the relationship between the simulation media and reactivity behavior and were displayed in Table 7. From Table 7, ΔEgap (LÀ H) order of compound 3 was calculated as DMSO (3.199 eV) > THF (3.191 eV) > water (3.199 eV), which referred that the diprotic media made compound 3 more stable.…”