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Ionization of NO by superhalogens: DFT and QTAIM approaches
Main Group Chemistry, 2021Nitric oxide (NO) is a precursor to NO 2 , toxic gas, and a major air pollutant. Its ionization has been difficult due to its high ionization energy. We propose here the ionization of NO to NO + using superhalogens.
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Microsolvation of aminoethanol: a study using DFT combined with QTAIM
Journal of Molecular Modeling, 2011The microsolvation of aminoethanol (AE) with one, two, three or four water molecules was investigated using a density functional theory (DFT) approach. Quantum theory of atoms in molecules (QTAIM) analyses were employed to elucidate the hydrogen-bonding characteristics of AE-(H(2)O)( n ) (n = 1-4 ...
Zhengguo, Huang +3 more
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QTAIM Characteristics of Halogen Bond and Related Interactions
The Journal of Physical Chemistry A, 2012Different types of noncovalent interactions such as, for example, halogen bond, hydrogen bond, and dihalogen bond are analyzed. The analysis is based on ab initio calculations which were performed on complexes of the F(3)CCl molecule. This choice is connected with the features of the Cl atom which may act as the Lewis acid and also as the Lewis base ...
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QTAIM interpretation of the basicity of substituted anilines
Chemical Physics Letters, 2005Abstract The basicity of aniline derivatives substituted with F, Cl, OH, NO 2 , and CN groups in ortho , meta , and para positions is quantitatively related to different properties obtained from the QTAIM theory. The linear relationships obtained between these properties and the p K a values improve significantly when ortho , meta , and para
Ana M. Graña +2 more
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DFT and QTAIM studies on the reduction of carbon monoxide by superalkalis
Journal of Molecular Graphics and Modelling, 2021Carbon monoxide (CO) is a toxic gas molecule with no positive electron affinity, which makes it difficult to reduce it into CO¯. In this work, we perform density functional theory (DFT) and quantum theory of atoms in molecule (QTAIM) based studies on the interaction of CO molecule with superalkali (SA) clusters.
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Non-covalent interactions – QTAIM and NBO analysis
Journal of Molecular Modeling, 2012MP2(full)/6-311++G(3df,3pd) calculations were carried out on complexes linked through various non-covalent Lewis acid - Lewis base interactions. These are: hydrogen bond, dihydrogen bond, hydride bond and halogen bond. The quantum theory of ´atoms in molecules´ (QTAIM) as well as the natural bond orbitals (NBO) method were applied to analyze properties
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Ionic radii of hydrated sodium cation from QTAIM
The Journal of Chemical Physics, 2019The sodium cation is ubiquitous in aqueous chemistry and biological systems. Yet, in spite of numerous studies, the (average) distance between the sodium cation and its water ligands, and the corresponding ionic radii, are still controversial. Recent experimental values in solution are notably smaller than those from previous X-ray studies and ab ...
Jean Jules Fifen, Noam Agmon
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QTAIM as a research programme: a reply to Shahbazian
Foundations of Chemistry, 2013In this paper I briefly reply to Shant Shahbazian's comments on my paper "Austere quantum mechanics as a reductive basis for chemistry" and argue that quantum theory of atoms in molecules can be characterised as a research programme in the theories of chemistry. I also explore the areas in which Shahbazian and me agree and disagree.
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On the Electronic Origin of Strain Energy: QTAIM Study of Perfluorocycloalkanes
The Journal of Physical Chemistry A, 2006The strain energies (SE) of the five smallest perfluorocycloalkanes (c-CnF2n; n=3, 4, 5, 6, and 7) were calculated by means of several homodesmotic processes using B3LYP/6-31++G(d,p) optimized molecular energies. These values were compared with the energy difference between the linear and cyclic CF2 groups calculated by means of the quantum theory of ...
Antonio, Vila, Ricardo A, Mosquera
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QTAIM Study of an α-Helix Hydrogen Bond Network
The Journal of Physical Chemistry B, 2009The structures of 19 alpha-helical alanine-based peptides, 13 amino acids in length, have been fully optimized using density functional theory and analyzed by means of the quantum theory of atoms in molecules. Two types of N-H...O bonds and one type of C-H...O bond have been identified. The value of the electron density at hydrogen bond critical points
Shenna M, Lapointe +3 more
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