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Effects of fluorine bonding and nonbonding interactions on ¹⁹F chemical shifts

Yang Lu, Mingming Sun, Ning Xi

RSC Adv. 2022 Nov 3; 12(49): 32082–32096. Published online 2022 Nov 9. doi: 10.1039/d2ra06660b

PMCID:: PMC9644289

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An ab initio Study on the Mechanical Stability, Spin-Dependent Electronic Properties, Molecular Orbital Predictions, and Optical Features of Antiperovskite A₃InN (A = Co, Ni)

Al Momin Md Tanveer Karim, Md Jubair, Md Nuruzzaman, Md Abdul Kader Zilani

ACS Omega. 2022 Apr 26; 7(16): 13588–13603. Published online 2022 Apr 18. doi: 10.1021/acsomega.1c07039

PMCID:: PMC9088782

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Structural modification of aspirin to design a new potential cyclooxygenase (COX-2) inhibitors

Monir Uzzaman, Tareq Mahmud

In Silico Pharmacol. 2020; 8(1): 1. Published online 2020 Mar 4. doi: 10.1007/s40203-020-0053-0

PMCID:: PMC7056757

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On the Nature of Bonding in Synthetic Charged Molecular Alloy [P₇ZnP₇]^4– Cluster and Its Relevant [P₇]^3– Zintl Ion

Xue-Rui You, Hua-Jin Zhai

ACS Omega. 2018 Sep 30; 3(9): 11958–11965. Published online 2018 Sep 26. doi: 10.1021/acsomega.8b01790

PMCID:: PMC6645155

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A High Energy Density Azobenzene/Graphene Oxide Hybrid with Weak Nonbonding Interactions for Solar Thermal Storage

Wenhui Pang, Jijun Xue, Hua Pang

Sci Rep. 2019; 9: 5224. Published online 2019 Mar 26. doi: 10.1038/s41598-019-41563-w

PMCID:: PMC6435660

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The Orbital Origins of Chemical Bonding in Ge−Sb−Te Phase‐Change Materials

Jan Hempelmann, Peter C. Müller, Christina Ertural, Prof. Dr. Richard Dronskowski

Angew Chem Int Ed Engl. 2022 Apr 19; 61(17): e202115778. Published online 2022 Feb 2. doi: 10.1002/anie.202115778

PMCID:: PMC9306605

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Computational evidence for intramolecular hydrogen bonding and nonbonding X···O interactions in 2'-haloflavonols

Tânia A O Fonseca, Matheus P Freitas, Rodrigo A Cormanich, Teodorico C Ramalho, Cláudio F Tormena, Roberto Rittner

Beilstein J Org Chem. 2012; 8: 112–117. Published online 2012 Jan 19. doi: 10.3762/bjoc.8.12

PMCID:: PMC3302071

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Metal–Metal Bond Umpolung in Heterometallic Extended Metal Atom Chains

Amelia M. Wheaton, Jill A. Chipman, Michael D. Roy, John. F. Berry

Inorg Chem. 2022 Sep 26; 61(38): 15058–15069. Published online 2022 Sep 12. doi: 10.1021/acs.inorgchem.2c02118

PMCID:: PMC9632685

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Neutrophil Leukocyte: Combustive Microbicidal Action and Chemiluminescence

Robert C. Allen

J Immunol Res. 2015; 2015: 794072. Published online 2015 Dec 13. doi: 10.1155/2015/794072

PMCID:: PMC4691466

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Metal Ion Modeling Using Classical Mechanics

Pengfei Li, Kenneth M. Merz, Jr.

Chem Rev. 2017 Feb 8; 117(3): 1564–1686. Published online 2017 Jan 3. doi: 10.1021/acs.chemrev.6b00440

PMCID:: PMC5312828

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Quantum chemical insight into molecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT–IR, FT–Raman), drug likeness and molecular docking of the novel anti COVID-19 molecule 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide - dimer

S.J. Jenepha Mary, Mohd Usman Mohd Siddique, Sayantan Pradhan, Venkatesan Jayaprakash, C. James

Spectrochim Acta A Mol Biomol Spectrosc. 2021 Jan 5; 244: 118825. Published online 2020 Aug 12. doi: 10.1016/j.saa.2020.118825

PMCID:: PMC7419267

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Strong-field control and spectroscopy of attosecond electron-hole dynamics in molecules

Olga Smirnova, Serguei Patchkovskii, Yann Mairesse, Nirit Dudovich, Misha Yu Ivanov

Proc Natl Acad Sci U S A. 2009 Sep 29; 106(39): 16556–16561. Published online 2009 Sep 10. doi: 10.1073/pnas.0907434106

PMCID:: PMC2757828

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Theoretical and Experimental Insights into the Possible Interfacial Interactions between β-Glucan and Fat Molecules in Aqueous Media

Tamanna Islam, Md. Nurul Huda, Md Ariful Ahsan, Humayra Afrin, Christiancel Joseph J Salazar, Md Nurunnabi

J Phys Chem B. Author manuscript; available in PMC 2023 Mar 10.

Published in final edited form as: J Phys Chem B. 2021 Dec 23; 125(50): 13730–13743. Published online 2021 Dec 13. doi: 10.1021/acs.jpcb.1c08065

PMCID:: PMC9998241

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Insights into the Factors Controlling the Origin of Activation Barriers in Group 13 Analogues of the Four-Membered N-Heterocyclic Carbenes

Zheng-Feng Zhang, Ming-Der Su

ACS Omega. 2021 Aug 31; 6(34): 22272–22283. Published online 2021 Aug 20. doi: 10.1021/acsomega.1c02958

PMCID:: PMC8412915

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Where Is the Fluoro Wall?: A Quantum Chemical Investigation

Julian D. Rolfes, Maurice van Gastel, Frank Neese

Inorg Chem. 2020 Jan 21; 59(2): 1556–1565. Published online 2020 Jan 7. doi: 10.1021/acs.inorgchem.9b03474

PMCID:: PMC6978815

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Chemical Bonding in Transition Metal Nitride Os₃N₃⁺ Cluster: 6π Inorganic Benzene and δ²δ*¹δ*¹ Aromaticity

Na Liu, Xue-Rui You, Hua-Jin Zhai

ACS Omega. 2018 Dec 31; 3(12): 17083–17091. Published online 2018 Dec 11. doi: 10.1021/acsomega.8b02709

PMCID:: PMC6643571

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Molecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT–IR, FT–Raman), drug likeness and molecular docking of the novel anti COVID-2 molecule (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarbothioamide (Dimer) - quantum chemical approach

S.J. Jenepha Mary, Sayantan Pradhan, C. James

Spectrochim Acta A Mol Biomol Spectrosc. 2021 Apr 15; 251: 119388. Published online 2020 Dec 29. doi: 10.1016/j.saa.2020.119388

PMCID:: PMC7834302

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Holistic Approach to Partial Covalent Interactions in Protein Structure Prediction and Design with Rosetta

Steven A. Combs, Benjamin K. Mueller, Jens Meiler

J Chem Inf Model. Author manuscript; available in PMC 2019 Sep 23.

Published in final edited form as: J Chem Inf Model. 2018 May 29; 58(5): 1021–1036. Published online 2018 Apr 19. doi: 10.1021/acs.jcim.7b00398

PMCID:: PMC6755676

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Understanding Emergent Complexity from a Single-Molecule Perspective

Yilin Guo, Mingyao Li, Cong Zhao, Yanfeng Zhang, Chuancheng Jia, Xuefeng Guo

JACS Au. 2024 Apr 22; 4(4): 1278–1294. Published online 2024 Mar 20. doi: 10.1021/jacsau.3c00845

PMCID:: PMC11040556

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Optimization of structures, biochemical properties of ketorolac and its degradation products based on computational studies

Monir Uzzaman, Mohammad Nasir Uddin

Daru. 2019 Jun; 27(1): 71–82. Published online 2019 Feb 19. doi: 10.1007/s40199-019-00243-w

PMCID:: PMC6593035

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Did you mean: no bonding (molecular) orbital (26276 items)

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PMC Images search for nonbonding (molecular) orbital

Figure 1

Molecular orbital model for a tetragonal M(O)L₅ complex (superscript “b” indicates a bonding orbital, * indicates an antibonding orbital). Strong π-bonding between the metal and the terminal oxo ligand leads to a large energy gap (>10 000 cm^–1) between the nonbonding b₂(d_xy) orbital and the M–oxo π-antibonding e_π*(d_xz,yz) orbital.

Living with Oxygen

Acc Chem Res. 2018 Aug 21;51(8):1850-1857.
Figure 8

Calculated surface diagrams for pertinent molecular orbitals of bis(stannylene) complex 19 in C₂ symmetry, derived from M06-2X/SDD(Zr,Sn), 6-31G(d) (Si,C,H) calculations (isodensity value: 0.05). (a) 1a orbital (σ-EME bonding (HOMO-4)); (b) 1b orbital (σ EME bonding (HOMO-1)); (c) 2a orbital (π EME bonding (HOMO)); (d) 2b orbital (π EME nonbonding (LUMO)) (Color code: light blue: Zr, greenish gray: Sn; blue gray: Si; and gray: carbon).

Coordination Chemistry of Cyclic Disilylated Stannylenes and Plumbylenes to Group 4 Metallocenes

J Am Chem Soc. 2012 Jul 4;134(26):10864-10875.
Figure 6

Formation of electron holes in O 2p. a) Molecular orbital diagram of Ni(OH)₂ in the influence of 6 OH^– ligands. b) Molecular orbital diagram of NiOO in the influence of 6 O^2– ligands. Orbitals in red indicated the nonbonding state orbitals when the deprotonation process is incomplete, the nonbonding state orbitals act as VBM in the system. c) The electron coupling schematic representations of Ni compounds during deprotonation. d) Schematic band diagrams for Ni compounds upon deprotonation.

A Self‐Reconstructed Bifunctional Electrocatalyst of Pseudo‐Amorphous Nickel Carbide @ Iron Oxide Network for Seawater Splitting

Adv Sci (Weinh). 2022 May;9(15):2200146.
Figure 4

Electronic structure of complex 1. (a) Natural orbitals obtained from the ground-state CASSCF(15,16) calculation. The occupation number of each orbital is shown below the orbital label (nb = nonbonding) and atomic contributions to the molecular orbitals are shown for the important orbitals. The double d-shell is omitted for clarity. (b) Spin density and population obtained at the CASSCF(15,16) level.

Electron Paramagnetic Resonance Signature of Tetragonal Low Spin Iron(V)-Nitrido and -Oxo Complexes Derived from the Electronic Structure Analysis of Heme and Non-Heme Archetypes

J Am Chem Soc. 2019 Feb 13;141(6):2421-2434.