Synthesis, Spectroscopic, DFT Study, and Molecular Modeling of Thiophene-Carbonitrile Against Enoyl-ACP Reductase Receptor

Transition Metal-Decorated B12N12–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

“…Implementing the second-order perturbation theory analysis based on the Fock matrix, the stabilization energy of the donor and acceptor in this work is computed in Table . The higher the second-order perturbation energy otherwise known as the stabilization energy E (2) , the stronger the electron delocalization between the systems or complexes of studies, which in turn means that the compound is stable; meanwhile, the reverse is the case for orbitals with smaller stabilization energy. , The electron/charge transfer from donor to acceptor orbitals can be predicted using the equation E false( 2 false) = normalΔ E i j = prefix− q i F false( i j false) 2 / E i − E j where qi denotes the electron-donor orbital occupancy and E i and E j stand for the orbital energies of the donor and acceptor NBO orbitals, respectively. Covalency is attributed to the occupied NBO, while non-covalency is attributed to the non-occupied NBO of the complexes, which is under investigation.…”

“…The higher the second-order perturbation energy otherwise known as the stabilization energy E (2) , the stronger the electron delocalization between the systems or complexes of studies, which in turn means that the compound is stable; meanwhile, the reverse is the case for orbitals with smaller stabilization energy. 51,52 The electron/ charge transfer from donor to acceptor orbitals can be predicted using the equation…”

Construction of Triphenylamine‐based Two‐dimensional Covalent Organic Frameworks for High‐performance Capacitive Energy Storage and Exploration of Redox Units

“…The nucleophilic Fukui function, f (À ), described the reactive sites that were more s vulnerable to electrophilic attack. [36] Based on the density functional theory (DFT) calculations using B3LYP method, the N atom in triphenylamine group have the highest f (À ) value in the Hirsfeld analysis and the value (0.057) was much bigger than the other atoms (Figure 5a), which indicated the group have electron-donating tendencies. However, the f (À ) value of atoms in the b-COFs and t-COFs has little difference (Figure S16).…”

Therapeutic Delivery Potential of Covalent Organic Framework (COF): Intuition from Theoretical Calculations

“…Based on the peculiar insights offered by the development and subsequent acceptance of the postulates and invariably implications of the molecular orbital theory it has been established that an analysis of the frontier molecular orbitals of a chemical species is integral to understanding its all‐encompassing molecular properties ranging from electronic to optical and chemical uniqueness [35–38] . Basically, frontier molecular orbital analysis hinges on the orbitals with the greatest influence on molecular chemical properties which are the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) and is essential for describing the nature of the molecule's chemical reactivity which can be described and inferred in terms of ease of electron transfer from the HOMO (which is nucleophilic and acts as the Lewis base) to the LUMO (which is electrophilic and acts as the Lewis acid) which can be cardinally determined by the Schrodinger wavefunction and analyzed theoretically [39–42] . In this case, using the density functional theory at the ωB97XD level of theory using the custom def2svp basis set.…”

“…[35][36][37][38] Basically, frontier molecular orbital analysis hinges on the orbitals with the greatest influence on molecular chemical properties which are the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) and is essential for describing the nature of the molecule's chemical reactivity which can be described and inferred in terms of ease of electron transfer from the HOMO (which is nucleophilic and acts as the Lewis base) to the LUMO (which is electrophilic and acts as the Lewis acid) which can be cardinally determined by the Schrodinger wavefunction and analyzed theoretically. [39][40][41][42] In this case, using the density functional theory at the ωB97XD level of theory using the custom def2svp basis set. Fundamentally, the HOMO and the LUMO energies give an overview of the nucleophilic and electrophilic nature of a molecule which in turn helps to theoretically predict the stability and chemical reactivity of the given molecule as deducible from the difference in the HOMO and LUMO energies technically dubbed the energy gap, E(eV) or the HOMO-LUMO gap, see figure 3 for the chart for the reactivity and stability of the studied complex.…”