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RISQuantum Chemical Study of the NO Adsorption on the WO3 Nano-clusters
confirmed by AIM and NBO analysis....
Estimating the intramolecular hydrogen bonds strength in the O-H…O=C systems using experimental 1H NMR results and QTAIM calculations
Hydrogen bonding is well recognized as one of the major noncovalent forces which play a prominent role in supermolecular and template chemistry and is a crucial issue in the study of biologically important molecules ...
Theoretical and spectroscopic studies on molecular structure and hydrogen bonding of 2-trifluoroacetylphenol
, the charge distributions, steric effects, and electron delocalization in TFAP and SA are studied using the natural bond orbital (NBO) analysis. The computations were further complemented with an atoms-in-molecules (AIM) topological analysis to characterize...
Molecular structure and intramolecular hydrogen bonding in 2-hydroxybenzophenones: A theoretical study
complemented with an atoms-in-molecules (AIM) topological analysis to characterize the nature of the IHB in the considered molecules. Several correlations between geometrical parameters, 1H NMR chemical shift and topological parameters with the IHB strength...
Synthesis, characterization and intramolecular proton transfer of 3,3’-Dihydroxy-4,4’-[5-methyl-1,3-phenylenebis(nitrilomethylidyne)]-bis-phenol
calculated by using density functional theory (DFT) method. In addition, the Atoms in molecules (AIM) analysis was employed for investigation of its tautomerization. Four possible tautomers of the investigated Schiff base were optimized in both of the gas...
Vibrational assignment and structure of trinuclear oxo-centered of basic formate iron(III) and chromium(III) complexes: A density functional theory study
by means of natural bond orbital (NBO) theory and of [Fe3O(OOCH)6(H2O)3]+ by the quantum theory of atoms in molecules (AIM). The calculated geometrical parameters and vibrational frequencies were compared with the experimental results. The scaled...
Configurational study of amino-functionalized silica surfaces: A density functional theory modeling
structural analysis. Other impressive parameters such
as the effects of hydrogen bond and electron delocalization energy were obtained by using the atoms in molecules (AIM) and natural bond orbitals (NBO) theories...
Two new phosphinic amides: Synthesis, crystal structure, and theoretical study of hydrogen bonding
∗∗level of theory. Furthermore, the hydrogen bonds were studied by means of the Bader theory of atoms in molecules (AIM) and natural bond orbital (NBO) analysis....
Application of Hammett equation to intramolecular hydrogen bond strength in para-substituted phenyl ring of trifluorobenzoylacetone and 1-aryl-1,3-diketone malonates
The stability of two stable cis-enol forms in two categories of β-diketones, including para-substituted of trifluorobenzoylacetone (X-TFBA) and 1-aryl-1,3-diketone malonates (X-ADM, X: H, NO2, OCH3, CH3, OH, CF3, F, Cl, ...