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Journal articles on the topic 'QTAIM analysis'

Author: Grafiati

Published: 4 June 2025

Last updated: 1 August 2025

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1

Werstiuk, Nick H. "The 9-barbaralyl and related C9H9+ carbocations — A QTAIM-DI-VISAB computational study." Canadian Journal of Chemistry 88, no. 11 (2010): 1195–204. http://dx.doi.org/10.1139/v10-131.

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QTAIM-DI-VISAB analyses were used to characterize the bonding of the 9-barbaralyl cation, related C9H9+ cations, and rearrangement transition states. These analyses involved obtaining quantum theory of an atom in a molecule (QTAIM) molecular graphs and delocalization indexes (DIs) that were correlated with visualization of the proximities of atomic basins (VISAB). This study provides new insights into the bonding of these species and cements the QTAIM-DI-VISAB analysis as a method of choice for establishing the nature of the bonding in so-called nonclassical carbocations, while obviating the n

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2

Vega, D., and D. Almeida. "AIM-UC: An application for QTAIM analysis." Journal of Computational Methods in Sciences and Engineering 14, no. 1-3 (2014): 131–36. http://dx.doi.org/10.3233/jcm-140491.

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3

Love, Ian. "A QTAIM analysis of Cl,O bonds." Computational and Theoretical Chemistry 985 (April 2012): 23–29. http://dx.doi.org/10.1016/j.comptc.2012.01.029.

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4

Grabowski, Sławomir J. "Non-covalent interactions – QTAIM and NBO analysis." Journal of Molecular Modeling 19, no. 11 (2012): 4713–21. http://dx.doi.org/10.1007/s00894-012-1463-7.

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5

Malček, Michal, Lukáš Bučinský, Filipe Teixeira, and M. Natália D. S. Cordeiro. "Detection of simple inorganic and organic molecules over Cu-decorated circumcoronene: a combined DFT and QTAIM study." Physical Chemistry Chemical Physics 20, no. 23 (2018): 16021–32. http://dx.doi.org/10.1039/c8cp02035c.

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6

Usman, Mohammad, Rais Ahmad Khan, Ali Alsalme, et al. "Structural, Spectroscopic, and Chemical Bonding Analysis of Zn(II) Complex [Zn(sal)](H2O): Combined Experimental and Theoretical (NBO, QTAIM, and ELF) Investigation." Crystals 10, no. 4 (2020): 259. http://dx.doi.org/10.3390/cryst10040259.

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The Zn(II) complex of salen-like scaffold [Zn(sal)](H2O) was synthesized and characterized by elemental analysis, IR, UV–Vis, and 1H-NMR spectroscopic techniques. The structure of complex was confirmed by single crystal X-ray diffraction studies. In the complex, Zn (II) was placed in the inner N2O2 compartment of the salen scaffold in square planar geometry and crystallized in the monoclinic space group P21/n. DFT and TDDFT calculations were performed to reproduce the experimentally observed structural and spectroscopic (IR and UV–vis) findings. The bonding of the Zn(II) framework in the [Zn(s

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7

Sosa-Rivadeneyra, Martha V., Perumal Venkatesan, Fermin Flores-Manuel, et al. "Quantitative analysis of intermolecular interactions in cocrystals and a pair of polymorphous cocrystal hydrates from 1,4-dihydroquinoxaline-2,3-dione and 1H-benzo[d]imidazol-2(3H)-one with 2,5-dihydroxy-1,4-benzoquinones: a combined X-ray structural and theoretical analysis." CrystEngComm 22, no. 40 (2020): 6645–60. http://dx.doi.org/10.1039/d0ce01056a.

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8

Korabel'nikov, Dmitry V., and Yuriy N. Zhuravlev. "The nature of the chemical bond in oxyanionic crystals based on QTAIM topological analysis of electron densities." RSC Advances 9, no. 21 (2019): 12020–33. http://dx.doi.org/10.1039/c9ra01403a.

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9

Panini, Piyush, Rajesh G. Gonnade, and Deepak Chopra. "Experimental and computational analysis of supramolecular motifs involving Csp2(aromatic)–F and CF3groups in organic solids." New Journal of Chemistry 40, no. 6 (2016): 4981–5001. http://dx.doi.org/10.1039/c5nj03211c.

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10

Gunawan, Untung, Slamet Ibrahim, Atthar Luqman Ivansyah, and Sophi Damayanti. "Theoretical insight and molecular recognition of fluconazole molecularly imprinted polymers: a combined computational and experimental analysis." RSC Advances 15, no. 24 (2025): 19158–75. https://doi.org/10.1039/d5ra03211c.

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Analysis of fluconazole and 39 monomers for MIP design showed 2-acrylamido-1-ethanesulfonic acid as the optimal monomer in chloroform. QTAIM, NBO, and NCI-RDG analyses revealed the key hydrogen bond between H51 and N33 in the complex formation.

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11

Werstiuk, Nick Henry, and Wojciech Sokol. "QTAIM–DI–VISAB computational study on the Diels–Alder reaction of cyclopentadiene — On the nature of the so-called secondary orbital interactions." Canadian Journal of Chemistry 86, no. 7 (2008): 737–44. http://dx.doi.org/10.1139/v08-070.

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We have undertaken a QTAIM–DI–VISAB computational study of the dimerization of cyclopentadiene (1), the archetypal example of a Diels–Alder reaction that has been studied experimentally and computationally. Secondary orbital interactions (SOIs) that have gained acceptance in the interpretation of stereoselectivities seen in many cycloaddition reactions have been used to account for the fact that the endo isomer was the kinetic product of the reaction. To this point, “classical” MO analyses along with a variety of arbitrarily assigned solid and dashed lines (solid lines and bold dashes for “pri

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12

El-Emam, Ali A., Elangovan Saveeth Kumar, Krishnakumar Janani, et al. "Quantitative assessment of the nature of noncovalent interactions in N-substituted-5-(adamantan-1-yl)-1,3,4-thiadiazole-2-amines: insights from crystallographic and QTAIM analysis." RSC Advances 10, no. 17 (2020): 9840–53. http://dx.doi.org/10.1039/d0ra00733a.

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13

Marekha, Bogdan A., Oleg N. Kalugin, and Abdenacer Idrissi. "Non-covalent interactions in ionic liquid ion pairs and ion pair dimers: a quantum chemical calculation analysis." Physical Chemistry Chemical Physics 17, no. 26 (2015): 16846–57. http://dx.doi.org/10.1039/c5cp02197a.

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14

Fatahiyan, Leila, Afshin Taghva Manesh, and Nasrin Masan Abadi. "Homo pair formations of thiobarbituric acid: DFT calculations and QTAIM analysis." Main Group Chemistry 21, no. 1 (2022): 303–13. http://dx.doi.org/10.3233/mgc-210156.

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Homo pair formations of thiobarbituric acid (TBA) were investigated in this work by performing density functional theory (DFT) calculations and the quantum theory of atoms in molecule (QTAIM) analysis. Different types of interactions including N–H . . . O, N–H . . . S, C–H . . . O, and C–H . . . S were involved in formations of five models of homo pair of TBA. In this regard, the results of energy strength and QTAIM features indicated that the model with two N–H . . . O interacting bond (D1) was placed at the highest stability and the model with one N–H . . . O and one C–H . . . S interacting

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15

Kolokoltsev, Yevgeniy, David P. Sanders, and Vladimir A. Basiuk. "Population and QTAIM Analysis of Metalloporphyrin–Fullerene Supramolecular Complexes." Journal of Computational and Theoretical Nanoscience 12, no. 4 (2015): 674–81. http://dx.doi.org/10.1166/jctn.2015.3785.

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16

Pilmé, Julien, Eric Renault, Fadel Bassal, Mohamed Amaouch, Gilles Montavon, and Nicolas Galland. "QTAIM Analysis in the Context of Quasirelativistic Quantum Calculations." Journal of Chemical Theory and Computation 10, no. 11 (2014): 4830–41. http://dx.doi.org/10.1021/ct500762n.

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17

Rodríguez, Juan I., Chérif F. Matta, Emilbus A. Uribe, Andreas W. Götz, F. L. Castillo-Alvarado, and Bertha Molina-Brito. "A QTAIM topological analysis of the P3HT⿿PCBM dimer." Chemical Physics Letters 644 (January 2016): 157–62. http://dx.doi.org/10.1016/j.cplett.2015.11.052.

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18

Terlan, Bürgehan, Lev Akselrud, Alexey I. Baranov, Horst Borrmann, and Yuri Grin. "Experimental QTAIM Analysis of the Electron Density in TiB2." Zeitschrift für anorganische und allgemeine Chemie 639, no. 11 (2013): 2065–70. http://dx.doi.org/10.1002/zaac.201200524.

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19

Seth, Saikat Kumar, Antonio Bauzá, and Antonio Frontera. "Screening polymorphism in a Ni(ii) metal–organic framework: experimental observations, Hirshfeld surface analyses and DFT studies." CrystEngComm 20, no. 6 (2018): 746–54. http://dx.doi.org/10.1039/c7ce01991b.

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20

Gishan, Md, Puspendu Middya, Michael G. B. Drew, Antonio Frontera, and Shouvik Chattopadhyay. "Synthesis, structural characterization, and theoretical analysis of novel zinc(ii) schiff base complexes with halogen and hydrogen bonding interactions." RSC Advances 14, no. 42 (2024): 30896–911. http://dx.doi.org/10.1039/d4ra06217e.

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Different supramolecular interactions in the solid state structures of three zinc(ii) Schiff base complexes have been analyzed using DFT calculations and a variety of computational tools (MEP, QTAIM and NCIplot).

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21

Nishide, Taro, та Satoko Hayashi. "Intrinsic Dynamic and Static Nature of π···π Interactions in Fused Benzene-Type Helicenes and Dimers, Elucidated with QTAIM Dual Functional Analysis". Nanomaterials 12, № 3 (2022): 321. http://dx.doi.org/10.3390/nano12030321.

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The intrinsic dynamic and static nature of the π···π interactions between the phenyl groups in proximity of helicenes 3–12 are elucidated with the quantum theory of atoms-in-molecules dual functional analysis (QTAIM-DFA). The π···π interactions appear in C-∗-C, H-∗-H, and C-∗-H, with the asterisks indicating the existence of bond critical points (BCPs) on the interactions. The interactions of 3–12 are all predicted to have a p-CS/vdW nature (vdW nature of the pure closed-shell interaction), except for 2Cbay-∗-7Cbay of 10, which has a p-CS/t-HBnc nature (typical-HBs with no covalency). (See the

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22

Ghiasi, Reza, and Nasrin Sadeghi. "Evolution of the interaction between C20 cage and Cr(CO)5: A solvent effect, QTAIM and EDA investigation." Journal of Theoretical and Computational Chemistry 16, no. 01 (2017): 1750007. http://dx.doi.org/10.1142/s0219633617500079.

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This study used mpw1pw91 quantum chemical calculations in gas and solution phases to clarify the interaction between C20 and Cr(CO)5 fragment. It also sought to clarify the effects of solvent polarity on dipole moment, structural parameters, and frontier orbital energies of the complex. Energy decomposition analysis (EDA) was applied to analyze the bonding interaction between the C20 and Cr(CO)5 fragment. Percentage composition in terms of the defined groups of frontier orbitals for the complex was evaluated to characterize the metal–ligand bonds. The Cr–C bonds within the complex were examine

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23

O'Brien, Kieran T. P., and Nikolas Kaltsoyannis. "Computational study of An–X bonding (An = Th, U; X = p-block-based ligands) in pyrrolic macrocycle-supported complexes from the quantum theory of atoms in molecules and bond energy decomposition analysis." Dalton Transactions 46, no. 3 (2017): 760–69. http://dx.doi.org/10.1039/c6dt04340b.

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24

Teodoro, Tiago Quevedo, and Roberto Luiz Andrade Haiduke. "A theoretical analysis of atomic charge fluxes in chlorofluoromethanes and relationship with bonding character descriptors." RSC Adv. 4, no. 75 (2014): 39853–59. http://dx.doi.org/10.1039/c4ra06781a.

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Atomic substitutions in chlorofluoromethanes were analyzed through changes in the bond character descriptors and the related effect on electronic charge fluxes, given by the QTAIM model, which occur during atomic stretching displacements. Such interpretation of halogenation may provide new insights on reaction coordinate and halogen-bonding studies.

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25

Bihain, Murielly Fernanda Ribeiro, Raissa Santos Sousa, Sílvio Quintino de Aguiar Filho, and Douglas Henrique Pereira. "Cálculos teóricos para elucidação eletrônica de barreiras rotacionais: teoria e aplicações." Journal of Biotechnology and Biodiversity 8, no. 2 (2020): 136–47. http://dx.doi.org/10.20873/jbb.uft.cemaf.v8n2.bihain.

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Cálculos teóricos de estrutura eletrônica são ferramentas da química teórica. Sua importância se estende desde a análises de rotação, hiperconjugação, efeitos estéricos a cálculos de localização de orbitais, nível de energia e interação entre orbitais ligantes e antiligantes. As teorias como Natural Bond Orbital (NBO), Quantum Theory of Atoms in Molecules (QTAIM), e Energetic Decomposition Analysis (EDA), são exemplos de ferramentas teóricas que descrevem a estrutura eletrônica de moléculas e sólidos. Neste contexto o objetivo do artigo foi descrever as abordagens teóricas do NBO, EDA e QTAIM

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26

Kumar, Sandeep, Teshome Abute Lelisho, Indra Bahadur, and Thishana Singh. "An experimental and computational study to explore the ion–solvent interactions between selected ionic liquids and dimethylformamide." RSC Advances 15, no. 15 (2025): 11451–64. https://doi.org/10.1039/d4ra08020c.

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DMF–IL interaction at different temperatures involved calculating various volumetric and thermodynamic properties. DFT calculations with NCI and QTAIM analysis confirmed experimental observations: [Bmim][SCN] system is the most effective complex.

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27

Kramer, Carlos Augusto Cabral, Amison Rick Lopes da Silva та Luciene Santos de Carvalho. "Influence of phenylpropanoid units of lignin and its oxidized derivatives on the stability and βO4 binding properties: DFT and QTAIM approach". Organic & Biomolecular Chemistry 18, № 30 (2020): 5897–905. http://dx.doi.org/10.1039/d0ob01171a.

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The interference of the phenylpropanoid units (S, G and H) on the properties of the βO4 bond was investigated by the topological analysis via QTAIM and the stability of the lignin and its oxidized structure were studied by the gap analysis

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28

Martínez-Cifuentes, Maximiliano, Matías Monroy-Cárdenas, Juan Millas-Vargas, Boris Weiss-López, and Ramiro Araya-Maturana. "Assessing Parameter Suitability for the Strength Evaluation of Intramolecular Resonance Assisted Hydrogen Bonding in o-Carbonyl Hydroquinones." Molecules 24, no. 2 (2019): 280. http://dx.doi.org/10.3390/molecules24020280.

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Intramolecular hydrogen bond (IMHB) interactions have attracted considerable attention due to their central role in molecular structure, chemical reactivity, and interactions of biologically active molecules. Precise correlations of the strength of IMHB’s with experimental parameters are a key goal in order to model compounds for drug discovery. In this work, we carry out an experimental (NMR) and theoretical (DFT) study of the IMHB in a series of structurally similar o-carbonyl hydroquinones. Geometrical parameters, as well as Natural Bond Orbital (NBO) and Quantum Theory of Atoms in Molecule

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29

Engelhardt, Felix, Christian Maaß, Diego M. Andrada, Regine Herbst-Irmer, and Dietmar Stalke. "Benchmarking lithium amide versus amine bonding by charge density and energy decomposition analysis arguments." Chemical Science 9, no. 12 (2018): 3111–21. http://dx.doi.org/10.1039/c7sc05368a.

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We investigated [{(Me<sub>2</sub>NCH<sub>2</sub>)<sub>2</sub>(C<sub>4</sub>H<sub>2</sub>N)}Li]<sub>2</sub> (1) by means of experimental charge density calculations based on the quantum theory of atoms in molecules (QTAIM) and DFT calculations using energy decomposition analysis (EDA).

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30

Esrafili, Mehdi D. "Intra- and inter-molecular interactions in salicylic acid — Theoretical calculations of 17O and 1H chemical shielding tensors and QTAIM analysis." Canadian Journal of Chemistry 89, no. 11 (2011): 1410–18. http://dx.doi.org/10.1139/v11-105.

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A density functional theory (DFT) study was performed to examine intra- and inter-molecular hydrogen bond (HB) properties in crystalline salicylic acid (SA). BLYP, B3LYP, and M06 functionals with 6–311++G** basis set were employed to calculate NMR chemical shielding isotropy (σiso) and anisotropy (Δσ) at the sites of the 17O and 1H nuclei of SA. From this study, it appears that the intra- and inter-molecular O–H···O as well as C–H···O HBs around the SA molecule in the crystal lattice have a major influence on the chemical shielding tensors and more specifically on the carbonyl 17O isotropy val

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31

Malloum, Alhadji, and Jeanet Conradie. "QTAIM analysis dataset for non-covalent interactions in furan clusters." Data in Brief 40 (February 2022): 107766. http://dx.doi.org/10.1016/j.dib.2021.107766.

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32

Bhattacharjee, Avik, Dayalis S. V. Brown, Carolyn N. Virca, et al. "Computational investigation into intramolecular hydrogen bonding controlling the isomer formation and pK_a of octahedral nickel(ii) proton reduction catalysts." Dalton Transactions 51, no. 9 (2022): 3676–85. http://dx.doi.org/10.1039/d2dt00043a.

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DFT and QTAIM analysis of octahedral catalyst nickel(ii) tris-pyridinethiolate indicate that protonation forms four different isomers. The stabilities of the isomers are correlated with intramolecular hydrogen bonding rather than the trans-effect.

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33

Ferro-Costas, David, Ángel Martín Pendás, Leticia González, and Ricardo A. Mosquera. "Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules." Phys. Chem. Chem. Phys. 16, no. 20 (2014): 9249–58. http://dx.doi.org/10.1039/c4cp00431k.

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Application of QTAIM electron density analysis and energy partitioning based on it provide quantitative support for qualitative predictions derived from the MO paradigm, as well as further descriptions for electron density rearrangements in electronically excited states.

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34

Hayashi, Satoko, Manabu Uegaito, Taro Nishide, et al. "Nature of the E⋯E′ interactions (E, E′ = O, S, Se, and Te) at naphthalene 1,8-positions with fine details of the structures: experimental and theoretical investigations." New Journal of Chemistry 43, no. 36 (2019): 14224–37. http://dx.doi.org/10.1039/c9nj02198a.

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35

Hayashi, Satoko, Taro Nishide, Waro Nakanishi, Luca Sancineto та Claudio Santi. "The nature of G⋯E–Y σ(3c–4e) in o-MenGCH2C6H4EY (MenG = Me2N and MeE; E = O, S, Se and Te; Y = F, Cl, Br, EMe and Me) with contributions from CT and compliance constants in noncovalent G⋯E interactions". RSC Advances 9, № 67 (2019): 39435–46. http://dx.doi.org/10.1039/c9ra09022c.

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36

Al-Ibadi et al., Muhsen. "A Theoretical Investigation on Chemical Bonding of the Bridged Hydride Triruthenium Cluster: [Ru3 (μ-H)( μ3-κ2-Hamphox-N,N)(CO)9]". Baghdad Science Journal 17, № 2 (2020): 0488. http://dx.doi.org/10.21123/bsj.2020.17.2.0488.

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Ruthenium-Ruthenium and Ruthenium–ligand interactions in the triruthenium "[Ru3(μ-H)(μ3-κ2-Hamphox-N,N)(CO)9]" cluster are studied at DFT level of theory. The topological indices are evaluated in term of QTAIM (quantum theory of atoms in molecule). The computed topological parameters are in agreement with related transition metal complexes documented in the research papers. The QTAIM analysis of the bridged core part, i.e., Ru3H, analysis shows that there is no bond path and bond critical point (chemical bonding) between Ru(2) and Ru(3). Nevertheless, a non-negligible delocalization index for

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37

Altun, Zikri, Erdi Ata Bleda, and Carl Trindle. "Atoms in Highly Symmetric Environments: H in Rhodium and Cobalt Cages, H in an Octahedral Hole in MgO, and Metal Atoms Ca-Zn in C20 Fullerenes." Symmetry 13, no. 7 (2021): 1281. http://dx.doi.org/10.3390/sym13071281.

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An atom trapped in a crystal vacancy, a metal cage, or a fullerene might have many immediate neighbors. Then, the familiar concept of valency or even coordination number seems inadequate to describe the environment of that atom. This difficulty in terminology is illustrated here by four systems: H atoms in tetragonal-pyramidal rhodium cages, H atom in an octahedral cobalt cage, H atom in a MgO octahedral hole, and metal atoms in C20 fullerenes. Density functional theory defines structure and energetics for the systems. Interactions of the atom with its container are characterized by the quantu

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38

Silva, Rodrigo A. Lemos, Demetrio A. da Silva Filho, Megan E. Moberg, Ted M. Pappenfus, and Daron E. Janzen. "Halogen Interactions in Halogenated Oxindoles: Crystallographic and Computational Investigations of Intermolecular Interactions." Molecules 26, no. 18 (2021): 5487. http://dx.doi.org/10.3390/molecules26185487.

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X-ray structural determinations and computational studies were used to investigate halogen interactions in two halogenated oxindoles. Comparative analyses of the interaction energy and the interaction properties were carried out for Br···Br, C-H···Br, C-H···O and N-H···O interactions. Employing Møller–Plesset second-order perturbation theory (MP2) and density functional theory (DFT), the basis set superposition error (BSSE) corrected interaction energy (Eint(BSSE)) was determined using a supramolecular approach. The Eint(BSSE) results were compared with interaction energies obtained by Quantum

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39

Estévez, Laura, Marta Sánchez-Lozano, and Ricardo A. Mosquera. "Understanding the electron density reorganization upon stacking vs. H-bonding interaction in methyl gallate–caffeine complexes." RSC Adv. 4, no. 48 (2014): 25018–27. http://dx.doi.org/10.1039/c4ra04028g.

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QTAIM analysis of selected subcomplexes contained in methyl gallate-caffeine crystal indicate: a) significant differences between electron density reorganization involved in H-bonds and stacking interactions; b) cooperative effects are only significant when bond paths associated to homomonomeric hydrogen bonds are found.

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40

Šimunková, Miriama, and Michal Malček. "Dimethyl sulfoxide as a strongly coordinating solvent: 3′,4′-dihydroxyflavone-Cu(II)-DMSO system case study." Acta Chimica Slovaca 13, no. 2 (2020): 38–48. http://dx.doi.org/10.2478/acs-2020-0022.

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Abstract Dimethyl sulfoxide (DMSO) is an aprotic organic solvent widely used in laboratory practice due to its ability to dissolve both polar and nonpolar compounds. However, DMSO is also commonly known as a strongly coordinating solvent, especially towards transition metal containing complexes. In this study, estimation of the coordination ability of DMSO towards the Cu(II) ion was attempted, employing a model system composed of 3′,4′-dihydroxyflavone-Cu(II) complex in the presence of explicit DMSO molecules, using the density functional theory (DFT). Nature of the Cu-DMSO chemical interactio

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41

Schürmann, Christian Joseph, Regine Herbst-Irmer, Thorsten Lennart Teuteberg, et al. "Experimental charge density study on FLPs and a FLP reaction product." Zeitschrift für Kristallographie - Crystalline Materials 233, no. 9-10 (2018): 723–31. http://dx.doi.org/10.1515/zkri-2018-2061.

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Abstract The charge density distribution of the intramolecular frustrated Lewis pair (FLP) Mes2PCH2CH2B(C6F5)2 (1), the phosphinimine HNPMes2CH2CH2B(C6F5)2 (2), as well as a FLP homologue with nitrogen NEt2CHPhCH2B(C6F5)2 (3) were investigated with Bader’s quantum theory of atoms in molecules (QTAIM). The charge densities were derived from both experimental high-resolution X-ray diffraction data (2, 3) and theoretical calculations (1, 3). The QTAIM analysis for the FLPs 1 and 3 showed the prominent B-pnictogen interaction to be weak dative bonds without significant charge-transfer. This holds

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42

Guzmán, Jefferson, Ana M. Bernal, Pilar García-Orduña, Fernando J. Lahoz, Víctor Polo, and Francisco J. Fernández-Alvarez. "2-Pyridone-stabilized iridium silylene/silyl complexes: structure and QTAIM analysis." Dalton Transactions 49, no. 48 (2020): 17665–73. http://dx.doi.org/10.1039/d0dt03326j.

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43

Reuter, Leonard, and Arne Lüchow. "On the connection between probability density analysis, QTAIM, and VB theory." Physical Chemistry Chemical Physics 22, no. 44 (2020): 25892–903. http://dx.doi.org/10.1039/d0cp02209h.

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44

Van der Maelen, Juan F., and Javier A. Cabeza. "QTAIM Analysis of the Bonding in Mo–Mo Bonded Dimolybdenum Complexes." Inorganic Chemistry 51, no. 13 (2012): 7384–91. http://dx.doi.org/10.1021/ic300845g.

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45

Hayashi, Satoko, Taro Nishide, Kazuki Ueda, Koki Hayama, and Waro Nakanishi. "Effects from Basis Sets and Levels of Calculations on the Nature of Interactions Predicted by QTAIM Dual Functional Analysis with QTAIM Functions." ChemistrySelect 4, no. 20 (2019): 6198–208. http://dx.doi.org/10.1002/slct.201900998.

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46

Musa, Runde, Uzairu Muhammad Sada, and Favour A. Nelson. "Nickel-doped Zeolite cluster as adsorbent material for the adsorption of biodiesel oxidation products: Approach from computational study." Communication in Physical Sciences 12, no. 1 (2025): 120–40. https://doi.org/10.4314/cps.v12i1.10.

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This study investigates the adsorption behaviour of various biodiesel oxidation products onto the surface of nickeldoped zeolite as an efficient adsorbent zeolite (Ni-clo) through adsorption studies, quantum theory of atoms in molecules (QTAIM) analysis, and sensor performance evaluations using density functional theory. Adsorption studies reveal strong interactions between the surface and the biodiesel products, with ketone compounds exhibiting the most negative adsorption energy, indicating strong attraction to the Ni-clo surface. QTAIM analysis further elucidates the nature of these interac

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Łukomska, Marlena, Agnieszka J. Rybarczyk-Pirek, Mirosław Jabłoński, and Marcin Palusiak. "The nature of NO-bonding in N-oxide group." Physical Chemistry Chemical Physics 17, no. 25 (2015): 16375–87. http://dx.doi.org/10.1039/c5cp02148k.

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The nature of the NO-bond in the N-oxide group is investigated by means of combined theoretical calculations (including QTAIM and NBO/NRT approaches) and statistical analysis of the content of crystal structure database. The analysis of hydrogen- and halogen-bonded complexes of the N-oxides reveals strong Lewis basicity of the N-oxide group.

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Lemos Silva, Rodrigo A., Mateus R. Barbosa, Caio R. Martins, et al. "(Ro)vibrational Spectroscopic Constants, Lifetime and QTAIM Evaluation of Fullerene Dimers Stability." Molecules 28, no. 13 (2023): 5023. http://dx.doi.org/10.3390/molecules28135023.

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The iconic caged shape of fullerenes gives rise to a series of unique chemical and physical properties; hence a deeper understanding of the attractive and repulsive forces between two buckyballs can bring detrimental information about the structural stability of such complexes, providing significant data applicable for several studies. The potential energy curves for the interaction of multiple van der Waals buckyball complexes with increasing mass were theoretically obtained within the DFT framework at ωB97xD/6−31G(d) compound model. These potential energy curves were employed to estimate the

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Bartashevich, Ekaterina V., Ángel Martín Pendás, and Vladimir G. Tsirelson. "An anatomy of intramolecular atomic interactions in halogen-substituted trinitromethanes." Phys. Chem. Chem. Phys. 16, no. 31 (2014): 16780–89. http://dx.doi.org/10.1039/c4cp01257g.

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The intramolecular interactions in substituted trinitromethanes, XC(NO<sub>2</sub>)<sub>3</sub> (X = F, Cl, I, H) are studied and clarified by using a combination of the Quantum Theory of Atoms in Molecules (QTAIM), the non-covalent interaction analysis and the Interacting Quantum Atoms (IQA) methods.

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Pankratov, Alexei. "The cyanide, cyanate, thiocyanate ambident anions: Structure, topological analysis of electron density, and homolytic oxidative coupling regioselectivity." Journal of the Serbian Chemical Society, no. 00 (2023): 101. http://dx.doi.org/10.2298/jsc230925101p.

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At the B3LYP/6-311++G(3df,3pd) level of theory, the spatial and electronic structure of the cyanide, cyanate, and thiocyanate ambident anions has been studied. By means of the Natural Bond Orbital (NBO) analysis and the R. W. F. Bader?s Quantum Theory ?Atoms in Molecules? (QTAIM), the electron density delocalization and topological properties in the above anions have been investigated. The distribution of electron density (NBO, QTAIM) in the XCN? (X = O, S) anions is reflected by the scheme [X C N]?. The relative contribution of the hypothetical structure X=C=N? to the resonance hybrid ?X- C?N

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