“…This is carried out by considering all possible interactions between lled donor and empty acceptor NBOs and estimating their energetic importance by second-order per- (18) turbation theory. For each donor NBO (i) and acceptor NBO (j), the stabilization energy E (2) associated with electron delocalization between donor and acceptor is estimated as…”
Section: Methodsmentioning
confidence: 99%
“…Some electron donor orbital, acceptor orbital and the interacting stabilization energy resulting from the second order micro-disturbance theory are reported [19,20]. The larger the E (2) value, the more intensive is the interaction between electron donors and the greater the extent of conjugation of the whole system. Delocalization of electron density between occupied Lewis type (bond or lone pair) NBO orbitals and formally unoccupied (antibonding or Rydberg) non Lewis NBO orbital's correspond to a stabling donoracceptor interaction.…”
Section: Nbo Analysismentioning
confidence: 99%
“…Related ligands are the Schi bases derived from salicylaldehyde such as salicylaldoxine, salen, and salicyaldehyde isonicotinoylhydrazene (SIH). The complexes as well as the heterocyclic itself exhibit antiseptic, disinfectant and pesticide properties [2,3], functioning as a transcription inhibitor. Its solution in alcohol is used as liquid bandages.…”
The molecular structure of 1-azanapthalene-8-ol was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian program. The results from natural bond orbital analysis have been analyzed in terms of the hybridization of atoms and the electronic structure of the title molecule. The stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital analysis. The electron density based local reactivity descriptors such as the Fukui functions were calculated. The dipole moment (µ) and polarizability (α), anisotropy polarizability (∆α) and rst order hyperpolarizability (βtot) of the molecule have been reported.
“…This is carried out by considering all possible interactions between lled donor and empty acceptor NBOs and estimating their energetic importance by second-order per- (18) turbation theory. For each donor NBO (i) and acceptor NBO (j), the stabilization energy E (2) associated with electron delocalization between donor and acceptor is estimated as…”
Section: Methodsmentioning
confidence: 99%
“…Some electron donor orbital, acceptor orbital and the interacting stabilization energy resulting from the second order micro-disturbance theory are reported [19,20]. The larger the E (2) value, the more intensive is the interaction between electron donors and the greater the extent of conjugation of the whole system. Delocalization of electron density between occupied Lewis type (bond or lone pair) NBO orbitals and formally unoccupied (antibonding or Rydberg) non Lewis NBO orbital's correspond to a stabling donoracceptor interaction.…”
Section: Nbo Analysismentioning
confidence: 99%
“…Related ligands are the Schi bases derived from salicylaldehyde such as salicylaldoxine, salen, and salicyaldehyde isonicotinoylhydrazene (SIH). The complexes as well as the heterocyclic itself exhibit antiseptic, disinfectant and pesticide properties [2,3], functioning as a transcription inhibitor. Its solution in alcohol is used as liquid bandages.…”
The molecular structure of 1-azanapthalene-8-ol was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian program. The results from natural bond orbital analysis have been analyzed in terms of the hybridization of atoms and the electronic structure of the title molecule. The stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital analysis. The electron density based local reactivity descriptors such as the Fukui functions were calculated. The dipole moment (µ) and polarizability (α), anisotropy polarizability (∆α) and rst order hyperpolarizability (βtot) of the molecule have been reported.
“…It forms three species: The oxine and its complexes, functioning as a transcription inhibitor [2], exhibit antiseptic, disinfectant, and pesticide properties [3] [4]. Its 1% solution in alcohol is used in liquid bandages [5], to prevent infections (for external use only).…”
Section: -Hydroxyquinoline (Hlmentioning
confidence: 99%
“…It is also worth noting that aluminum oxinate, AlL 3 , is a common component of organic light-emitting diodes (OLED's) [23]. Variations in the substituents on the quinoline rings affect its luminescence properties [24].…”
, is then inserted into the charge balance, and resolved according to zeroing procedure. In principle, the calculations are related to aqueous media. Nonetheless, the extension on liquid-liquid extraction systems is also proposed.
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