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Journal articles on the topic 'DLPNO-CCSD(T)'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

Blaško, Martin, Lukáš F. Pašteka, and Miroslav Urban. "DFT Functionals for Modeling of Polyethylene Chains Cross-Linked by Metal Atoms. DLPNO−CCSD(T) Benchmark Calculations." Journal of Physical Chemistry A 125, no. 34 (2021): 7382–95. https://doi.org/10.1021/acs.jpca.1c04793.

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DFT functionals for calculations of binding energies (BEs) of the polyethylene (PE) chains cross-linked by selected metal atoms (M) are benchmarked against DLPNO-CCSD(T) and DLPNO-CCSD(T1) data. PEX-M-PEX complexes as compared with plain parallel PEX⸱⸱⸱PEX chains with X = 3 – 9 carbon atoms are model species characterized by cooperative effect of covalent C-M-C bonds and interchain dispersion interactions. The accuracy of DLPNO-CC methods was assessed by comparison of BEs with the canonical CCSD(T) results for small PE3-M-PE3 complexes. Functionals for PEX⸱⸱⸱PEX and closed-shell PEX-M-PE

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2

Blaško, M., L. Pašteka, and M. Urban. "DFT Functionals for Modeling of Polyethylene Chains Cross-Linkedby Metal Atoms. DLPNO−CCSD(T) Benchmark Calculations." Journal of Physical Chemistry A 2021, 125, 34 (August 24, 2021): 7382–95. https://doi.org/10.5281/zenodo.5517033.

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Density functional theory (DFT) functionals forcalculations of binding energies (BEs) of the polyethylene (PE)chains cross-linked by selected metal atoms (M) are benchmarkedagainst DLPNO−CCSD(T) and DLPNO−CCSD(T1) data. PEX-M-PEX complexes as compared with plain parallel PEX···PEXchains with X = 3−9 carbon atoms are model species characterizedby a cooperative effect of covalent C-M-C bonds and interchaindispersion interactions. The accuracy of DLPNO−CC methodswas assessed by a comparison of BEs with the canonical CCSD(T)results for small PE3-M-PE3 c

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3

Zheng, Kang, Danping Li, Liu Jiang, et al. "Revisiting stacking interactions in tetrathiafulvalene and selected derivatives using tight-binding quantum chemical calculations and local coupled-cluster method." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 77, no. 3 (2021): 311–20. http://dx.doi.org/10.1107/s2052520621003085.

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The engineering of supramolecular architectures needs accurate descriptions of the intermolecular interactions in crystal structures. Tetrathiafulvalene (TTF) is an effective building block used in the construction of promising functional materials. The parallel packing of the neutral TTF–TTF system was studied previously using the high-level quantum chemical method, advancing it as a valuable model system. The recently developed tight-binding quantum chemical method GFN2-xTB and local coupled-cluster method DLPNO-CCSD(T) were used to investigate the stacking interactions of TTF and selected d

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4

Isegawa, Miho, and Akhilesh K. Sharma. "Photochemical conversion of CO₂ to CO by a Re complex: theoretical insights into the formation of CO and HCO₃⁻ from an experimentally detected monoalkyl carbonate complex." RSC Advances 11, no. 60 (2021): 37713–25. http://dx.doi.org/10.1039/d1ra07286b.

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5

Minenkov, Yury, Giovanni Bistoni, Christoph Riplinger, Alexander A. Auer, Frank Neese, and Luigi Cavallo. "Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation." Physical Chemistry Chemical Physics 19, no. 14 (2017): 9374–91. http://dx.doi.org/10.1039/c7cp00836h.

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6

Hocine, Sofiane, Gilles Berger, K. N. Houk, and Stephen Hanessian. "Catalytic properties of 4,5-bridged proline methano- and ethanologues in the Hajos–Parrish intramolecular aldol reaction." Organic Chemistry Frontiers 9, no. 3 (2022): 649–59. http://dx.doi.org/10.1039/d1qo01688a.

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7

Cornaton, Yann, and Jean-Pierre Djukic. "A noncovalent interaction insight onto the concerted metallation deprotonation mechanism." Physical Chemistry Chemical Physics 21, no. 36 (2019): 20486–98. http://dx.doi.org/10.1039/c9cp03650d.

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8

Czernek, Jiří, and Jiří Brus. "On the Potential Energy Surface of the Pyrene Dimer." International Journal of Molecular Sciences 25, no. 19 (2024): 10762. http://dx.doi.org/10.3390/ijms251910762.

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Knowledge of reliable geometries and associated intermolecular interaction energy (ΔE) values at key fragments of the potential energy surface (PES) in the gas phase is indispensable for the modeling of various properties of the pyrene dimer (PYD) and other important aggregate systems of a comparatively large size (ca. 50 atoms). The performance of the domain-based local pair natural orbital (DLPNO) variant of the coupled-cluster theory with singles, doubles and perturbative triples in the complete basis set limit [CCSD(T)/CBS] method for highly accurate predictions of the ΔE at a variety of r

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9

Czernek, Jiří, Jiří Brus, and Vladimíra Czerneková. "A Cost Effective Scheme for the Highly Accurate Description of Intermolecular Binding in Large Complexes." International Journal of Molecular Sciences 23, no. 24 (2022): 15773. http://dx.doi.org/10.3390/ijms232415773.

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There has been a growing interest in quantitative predictions of the intermolecular binding energy of large complexes. One of the most important quantum chemical techniques capable of such predictions is the domain-based local pair natural orbital (DLPNO) scheme for the coupled cluster theory with singles, doubles, and iterative triples [CCSD(T)], whose results are extrapolated to the complete basis set (CBS) limit. Here, the DLPNO-based focal-point method is devised with the aim of obtaining CBS-extrapolated values that are very close to their canonical CCSD(T)/CBS counterparts, and thus may

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10

Neale, Samuel E., Dimitrios A. Pantazis, and Stuart A. Macgregor. "Accurate computed spin-state energetics for Co(iii) complexes: implications for modelling homogeneous catalysis." Dalton Transactions 49, no. 19 (2020): 6478–87. http://dx.doi.org/10.1039/d0dt00993h.

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11

Lee, Wes, Mingbin Yuan, Christopher Acha, Ashley Onwu, and Osvaldo Gutierrez. "Mechanism of nitrones and allenoates cascade reactions for the synthesis of dihydro[1,2-a]indoles." Organic & Biomolecular Chemistry 17, no. 7 (2019): 1767–72. http://dx.doi.org/10.1039/c8ob02346h.

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Quantum mechanical calculations (DLPNO-CCSD(T) and M06-2X) are employed to gain insights into the mechanism and selectivity in the catalytic synthesis of dihydropyrido[1,2-a]indoles from the cascade reaction between nitrones and allenes.

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12

Farcaş, Alex-Adrian, and Attila Bende. "Theoretical modeling of the singlet–triplet spin transition in different Ni(ii)-diketo-pyrphyrin-based metal–ligand octahedral complexes." Physical Chemistry Chemical Physics 23, no. 8 (2021): 4784–95. http://dx.doi.org/10.1039/d0cp05366j.

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The structural stability, charge transfer effects and strength of the spin–orbit couplings in different Ni(ii)–ligand complexes have been studied at the DFT (B3LYP and CAM-B3LYP) and coupled cluster (DLPNO-CCSD(T)) levels of theory.

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13

Bandyopadhyay, Prasanta, and Md Motin Seikh. "Components of the interaction energy of the odd-electron halogen bond: an ab initio study." Physical Chemistry Chemical Physics 22, no. 27 (2020): 15389–400. http://dx.doi.org/10.1039/d0cp02619k.

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The odd-electron halogen bond offers a fertile ground to explore the nature of non-covalent interactions. The regioselectivity, interaction energy and its components were analyzed by conceptual DFT parameters, NCI plot and LED-DLPNO-CCSD(T) analysis.

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14

Altun, Ahmet, Frank Neese, and Giovanni Bistoni. "Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study." Beilstein Journal of Organic Chemistry 14 (April 25, 2018): 919–29. http://dx.doi.org/10.3762/bjoc.14.79.

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The local energy decomposition (LED) analysis allows for a decomposition of the accurate domain-based local pair natural orbital CCSD(T) [DLPNO-CCSD(T)] energy into physically meaningful contributions including geometric and electronic preparation, electrostatic interaction, interfragment exchange, dynamic charge polarization, and London dispersion terms. Herein, this technique is employed in the study of hydrogen-bonding interactions in a series of conformers of water and hydrogen fluoride dimers. Initially, DLPNO-CCSD(T) dissociation energies for the most stable conformers are computed and c

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15

Comba, Peter, Dieter Faltermeier, Saskia Krieg, Bodo Martin, and Gopalan Rajaraman. "Spin state and reactivity of iron(iv)oxido complexes with tetradentate bispidine ligands." Dalton Transactions 49, no. 9 (2020): 2888–94. http://dx.doi.org/10.1039/c9dt04578c.

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The iron(iv)oxido complex [(bispidine)Fe<sup>IV</sup>O(Cl)]<sup>+</sup> is shown by experiment and high-level DLPNO-CCSD(T) quantum-chemical calculations to be an extremely short-lived and very reactive intermediate-spin (S = 1) species.

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16

Joshi, Meenakshi, and Tapan K. Ghanty. "Unprecedented stability enhancement of multiply charged anions through decoration with negative electron affinity noble gases." Physical Chemistry Chemical Physics 22, no. 24 (2020): 13368–72. http://dx.doi.org/10.1039/d0cp01478h.

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Noble gas inserted highly symmetric icosahedral B<sub>12</sub>Ng<sub>12</sub>F<sub>12</sub><sup>2−</sup> (Ng = Kr–Xe) dianions with exceptional electronic stability in the gas phase are predicted using DFT, MP2 and DLPNO-CCSD(T) based methods.

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17

Beran, Gregory J. O., Sarah E. Wright, Chandler Greenwell, and Aurora J. Cruz-Cabeza. "The interplay of intra- and intermolecular errors in modeling conformational polymorphs." Journal of Chemical Physics 156, no. 10 (2022): 104112. http://dx.doi.org/10.1063/5.0088027.

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Conformational polymorphs of organic molecular crystals represent a challenging test for quantum chemistry because they require careful balancing of the intra- and intermolecular interactions. This study examines 54 molecular conformations from 20 sets of conformational polymorphs, along with the relative lattice energies and 173 dimer interactions taken from six of the polymorph sets. These systems are studied with a variety of van der Waals-inclusive density functionals theory models; dispersion-corrected spin-component-scaled second-order Møller–Plesset perturbation theory (SCS-MP2D); and d

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18

Krstić, Marjan, Karin Fink, and Dmitry I. Sharapa. "The Adsorption of Small Molecules on the Copper Paddle-Wheel: Influence of the Multi-Reference Ground State." Molecules 27, no. 3 (2022): 912. http://dx.doi.org/10.3390/molecules27030912.

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We report a theoretical study of the adsorption of a set of small molecules (C2H2, CO, CO2, O2, H2O, CH3OH, C2H5OH) on the metal centers of the “copper paddle-wheel”—a key structural motif of many MOFs. A systematic comparison between DFT of different rungs, single-reference post-HF methods (MP2, SOS–MP2, MP3, DLPNO–CCSD(T)), and multi-reference approaches (CASSCF, DCD–CAS(2), NEVPT2) is performed in order to find a methodology that correctly describes the complicated electronic structure of paddle-wheel structure together with a reasonable description of non-covalent interactions. Apart from

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19

Sandler, Isolde, Junbo Chen, Mackenzie Taylor, Shaleen Sharma, and Junming Ho. "Accuracy of DLPNO-CCSD(T): Effect of Basis Set and System Size." Journal of Physical Chemistry A 125, no. 7 (2021): 1553–63. http://dx.doi.org/10.1021/acs.jpca.0c11270.

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20

Seeger, Zoe L., and Ekaterina I. Izgorodina. "A DLPNO‐CCSD (T) benchmarking study of intermolecular interactions of ionic liquids." Journal of Computational Chemistry 43, no. 2 (2021): 106–20. http://dx.doi.org/10.1002/jcc.26776.

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21

Calbo, Joaquín, Juan C. Sancho-García, Enrique Ortí, and Juan Aragó. "DLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes." Journal of Computational Chemistry 38, no. 21 (2017): 1869–78. http://dx.doi.org/10.1002/jcc.24835.

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22

Dorofeeva, Olga V. "Accurate prediction of norbornadiene cycle enthalpies by DLPNO‐CCSD ( T 1 )/ CBS method." Journal of Computational Chemistry 41, no. 27 (2020): 2352–64. http://dx.doi.org/10.1002/jcc.26394.

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23

Mallick, Subhasish, Bonasree Roy, and Pradeep Kumar. "A comparison of DLPNO-CCSD(T) and CCSD(T) method for the determination of the energetics of hydrogen atom transfer reactions." Computational and Theoretical Chemistry 1187 (October 2020): 112934. http://dx.doi.org/10.1016/j.comptc.2020.112934.

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24

Molokanov, Alexander, Boris Krysiuk, and Weixing Zhou. "Application of information technologies, including quantum chemistry methods, in creating high-efficiency fuel compositions." ITM Web of Conferences 77 (2025): 01023. https://doi.org/10.1051/itmconf/20257701023.

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This paper discusses the methodology for creating new fuels. The development of a laboratory fuel sample includes preparing technical requirements, selecting components, theoretically assessing key characteristics, experimental investigation of components properties, mathematical modeling, and performing optimization studies. The approach utilizes models to calculate thermophysical and thermochemical properties, critical parameters, combustion characteristics, as well as models for thermal degradation, oxidation, and combustion. A model for octane thermolysis was developed using quantum chemis

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25

Hafizi Yazdabadi, Sahar, Dmytro Mihrin, Karen Louise Feilberg, and René Wugt Larsen. "Spectroscopic and Quantum Chemical Evidence of Amine–CO2 and Alcohol–CO2 Interactions: Confirming an Intriguing Affinity of CO2 to Monoethanolamine (MEA)." Molecules 29, no. 23 (2024): 5521. http://dx.doi.org/10.3390/molecules29235521.

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A recent broadband rotational spectroscopic investigation of the cross-association mechanisms of CO2 with monoethanolamine (MEA) in molecular beams [F. Xie et al., Angew. Chem. Int. Ed., 2023, 62, e202218539] revealed an intriguing affinity of CO2 to the hydroxy group. These findings have triggered the present systematic vibrational spectroscopic exploration of weakly bound amine··CO2 and alcohol··CO2 van der Waals cluster molecules embedded in inert “quantum” matrices of neon at 4.2 K complemented by high-level quantum chemical conformational analyses. The non-covalent interactions formed bet

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26

Maity, Bholanath, Yury Minenkov, and Luigi Cavallo. "Evaluation of experimental alkali metal ion–ligand noncovalent bond strengths with DLPNO-CCSD(T) method." Journal of Chemical Physics 151, no. 1 (2019): 014301. http://dx.doi.org/10.1063/1.5099580.

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27

Chamkin, Aleksandr A., and Elena S. Serkova. "DFT , DLPNO‐CCSD (T), and NEVPT2 benchmark study of the reaction between ferrocenium and trimethylphosphine." Journal of Computational Chemistry 41, no. 28 (2020): 2388–97. http://dx.doi.org/10.1002/jcc.26398.

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28

Minenkov, Yury, Edrisse Chermak, and Luigi Cavallo. "Accuracy of DLPNO–CCSD(T) Method for Noncovalent Bond Dissociation Enthalpies from Coinage Metal Cation Complexes." Journal of Chemical Theory and Computation 11, no. 10 (2015): 4664–76. http://dx.doi.org/10.1021/acs.jctc.5b00584.

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29

Blaško, Martin, Lukáš F. Pašteka, and Miroslav Urban. "DFT Functionals for Modeling of Polyethylene Chains Cross-Linked by Metal Atoms. DLPNO–CCSD(T) Benchmark Calculations." Journal of Physical Chemistry A 125, no. 34 (2021): 7382–95. http://dx.doi.org/10.1021/acs.jpca.1c04793.

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30

Kulsha, A. V., and O. A. Ivashkevich. "Quantum-chemical study of the stability of solvents with respect to strong organic bases." Doklady of the National Academy of Sciences of Belarus 67, no. 5 (2023): 380–87. http://dx.doi.org/10.29235/1561-8323-2023-67-5-380-387.

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The possibility of theoretical calculation of the ionization constants of strong organic bases in dimethyl sulfoxide and hexametapole was studied by the DLPNO-CCSD (T) and DFT methods. By comparison with the experimental data available in the literature, it has been established that the error of such calculations lies within 1–2 pKa units. The stability of some ionizing solvents against strong organic bases is investigated, the mechanisms of decomposition of solvent molecules in strongly basic media are predicted, and the corresponding energy barriers are estimated. According to the calculatio

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31

Escorihuela, Jorge, Wilhelmus J. E. Looijen, Xiao Wang, Adelia J. A. Aquino, Hans Lischka, and Han Zuilhof. "Cycloaddition of Strained Cyclic Alkenes and Ortho-Quinones: A Distortion/Interaction Analysis." Journal of Organic Chemistry 85, no. 21 (2020): 13557–66. https://doi.org/10.1021/acs.joc.0c01674.

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The chemistry of strained unsaturated cyclic compounds has experienced remarkable growth in recent years via the development of metal–free click reactions. Among these reactions, the cycloaddition of cyclopropenes and their analogues to <em>ortho</em>-quinones has been established as a highly promising click reaction. The present work investigates the mechanism involved in the cycloaddition of strained dienes to <em>ortho</em>-quinones and structural factors that would influence this reaction. For this purpose, we use B97D density functional theory calculations throughout, and

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32

Мельников, И. Н., Н. В. Муравьев, А. Н. Пивкина та В. Г. Киселев. "ПЕРВИЧНЫЕ РЕАКЦИИ ГАЗОФАЗНОГО ТЕРМОЛИЗА БИЦИКЛООКТОГЕНА ПО ДАННЫМ ВЫСОКОТОЧНЫХ КВАНТОВО-ХИМИЧЕСКИХ РАСЧЕТОВ". Gorenie i vzryv (Moskva) — Combustion and Explosion 12, № 4 (2019): 154–63. http://dx.doi.org/10.30826/ce19120416.

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Цис-1,3,4,6-тетранитрооктагидроимидазо-[4,5-ф-имидазол (бициклооктоген, BCHMX) - новое перспективное высокоэнергетическое соединение, которое может быть использовано как компонент твердых ракетных топлив или взрывчатых составов. Термолиз BCHMX активно исследуется как экспериментальными, так и теоретическими методами, однако механизм и кинетические параметры этого процесса изучены недостаточно. Впервые проведено высокоточное квантово-химическое моделирование первичных реакций термолиза BCHMX в газовой фазе с помощью локальных модификациий метода связанных кластеров (DLPNO-CCSD(T)), что позволил

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33

Мельников, И. Н., Н. В. Муравьев, А. Н. Пивкина та В. Г. Киселев. "ПЕРВИЧНЫЕ РЕАКЦИИ ГАЗОФАЗНОГО ТЕРМОЛИЗА БИЦИКЛООКТОГЕНА ПО ДАННЫМ ВЫСОКОТОЧНЫХ КВАНТОВО-ХИМИЧЕСКИХ РАСЧЕТОВ". Gorenie i vzryv (Moskva) — Combustion and Explosion 12, № 4 (2019): 154–63. http://dx.doi.org/10.30826/ce19120416.

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Цис-1,3,4,6-тетранитрооктагидроимидазо-[4,5-ф-имидазол (бициклооктоген, BCHMX) - новое перспективное высокоэнергетическое соединение, которое может быть использовано как компонент твердых ракетных топлив или взрывчатых составов. Термолиз BCHMX активно исследуется как экспериментальными, так и теоретическими методами, однако механизм и кинетические параметры этого процесса изучены недостаточно. Впервые проведено высокоточное квантово-химическое моделирование первичных реакций термолиза BCHMX в газовой фазе с помощью локальных модификациий метода связанных кластеров (DLPNO-CCSD(T)), что позволил

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34

Mihrin, Dmytro, Karen Louise Feilberg, and René Wugt Larsen. "Self-Association and Microhydration of Phenol: Identification of Large-Amplitude Hydrogen Bond Librational Modes." Molecules 29, no. 13 (2024): 3012. http://dx.doi.org/10.3390/molecules29133012.

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The self-association mechanisms of phenol have represented long-standing challenges to quantum chemical methodologies owing to the competition between strongly directional intermolecular hydrogen bonding, weaker non-directional London dispersion forces and C–H⋯π interactions between the aromatic rings. The present work explores these subtle self-association mechanisms of relevance for biological molecular recognition processes via spectroscopic observations of large-amplitude hydrogen bond librational modes of phenol cluster molecules embedded in inert neon “quantum” matrices complemented by d

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35

Paiva, Pedro, Maria J. Ramos, and Pedro A. Fernandes. "Assessing the validity of DLPNO‐CCSD (T) in the calculation of activation and reaction energies of ubiquitous enzymatic reactions." Journal of Computational Chemistry 41, no. 29 (2020): 2459–68. http://dx.doi.org/10.1002/jcc.26401.

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36

de Leon, Aned, José Luis Cabellos, César Castillo-Quevedo, Martha Fabiola Martín-del-Campo-Solís, and Gerardo Martínez-Guajardo. "The Role of Nitrogen-Rich Moieties in the Selection of Arginine’s Tautomeric Form at Different Temperatures." Acta Chimica Slovenica 70, no. 4 (2023): 642–50. http://dx.doi.org/10.17344/acsi.2023.8435.

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It is well known that the guanidinium group in Arginine plays an important role in noncovalent interactions. However, its role is not well documented since the selection of its global minimum structure is still controversial. The main difficulties on obtaining accurate results lie on: neutral Arginine can occur in 3 forms, two of which are canonical and one is zwitterion; each form has degenerate enantiomers D- and L-; its numerous degrees of freedom make it challenging to perform a thorough study; the short-range interactions require higher levels of theory to correctly describe them. Thus, w

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37

Fioroni, Marco, Raghunath O. Ramabhadran, and Nathan J. DeYonker. "Astro-electrochemistry of NH3 clusters and ice: e− trapping, stability, and electron transfer." Monthly Notices of the Royal Astronomical Society 530, no. 4 (2024): 4961–69. http://dx.doi.org/10.1093/mnras/stae735.

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ABSTRACT Quantifying electron trapping and transfer to small molecules is crucial for interfacial chemistry. In an astrochemical context, we study how NH3 clusters in both crystalline and amorphous forms can capture low-energy electrons to form ammoniated electrons. Electron affinities, vertical detachment energies, and vertical attachment energies were computed via ab initio static and dynamics simulations, (DFT, DLPNO-CCSD(T);AIMD), for (NH3)n clusters (n = 4, 5, 6, 8, 14, 23, and 38). Our results indicate that the clusters could trap and stabilize the unpaired electron which is always exter

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38

Shang, Yanlei, Hongbo Ning, Jinchun Shi, Hongyan Wang, and Sheng-Nian Luo. "Benchmarking dual-level MS-Tor and DLPNO-CCSD(T) methods for H-abstraction from methyl pentanoate by an OH radical." Physical Chemistry Chemical Physics 21, no. 37 (2019): 20857–67. http://dx.doi.org/10.1039/c9cp03832a.

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39

Zheng, Kang, Changjian Xie, Xiaowei Li, et al. "Crystal structures, thermal stabilities, and dissolution behaviours of tinidazole and the tinidazole–vanillic acid cocrystal: insights from energy frameworks." Acta Crystallographica Section C Structural Chemistry 76, no. 5 (2020): 389–97. http://dx.doi.org/10.1107/s2053229620004180.

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The crystal structures of the antimicrobial drug tinidazole [TNZ; systematic name: 1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole, C8H13N3O4S] and the 1:1 cocrystal of TNZ with the naturally occurring compound vanillic acid (VA; systematic name: 4-hydroxy-3-methoxybenzoic acid, C8H8O4), namely, the TNZ–VA cocrystal, were determined by single-crystal X-ray analysis at 100 K. The supramolecular structure of the TNZ–VA cocrystal is composed of a carboxylic acid dimer and an O—H...N(heterocycle) synthon in the form of layers made up of O—H...N and O—H...O hydrogen bonds. The layers are joined

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40

Sagan, Filip, Mariusz Mitoraj, and Mirosław Jabłoński. "Nature of Beryllium, Magnesium, and Zinc Bonds in Carbene⋯MX2 (M = Be, Mg, Zn; X = H, Br) Dimers Revealed by the IQA, ETS-NOCV and LED Methods." International Journal of Molecular Sciences 23, no. 23 (2022): 14668. http://dx.doi.org/10.3390/ijms232314668.

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The nature of beryllium–, magnesium– and zinc–carbene bonds in the cyclopropenylidene⋯MX2 (M = Be, Mg, Zn; X = H, Br) and imidazol-2-ylidene⋯MBr2 dimers is investigated by the joint use of the topological QTAIM-based IQA decomposition scheme, the molecular orbital-based ETS-NOCV charge and energy decomposition method, and the LED energy decomposition approach based on the state-of-the-art DLPNO-CCSD(T) method. All these methods show that the C⋯M bond strengthens according to the following order: Zn < Mg << Be. Electrostatics is proved to be the dominant bond component, whereas the orb

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Karppinen, Ida, Dominika Pasik, Emelda Ahongshangbam, and Nanna Myllys. "The impact of unimolecular reactions on acyl peroxy radical initiated isoprene oxidation." Aerosol Research 3, no. 1 (2025): 175–83. https://doi.org/10.5194/ar-3-175-2025.

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Abstract. Unimolecular H-shift and endoperoxide ring formation reactions were studied for several different acyl peroxy radicals (APRs) using quantum-mechanical methods. Also, for structures with slow unimolecular reactions, accretion reactions with isoprene were investigated. The goal of the study was to determine which APRs could work as atmospheric oxidants of unsaturated hydrocarbons. The reaction rate coefficients were calculated at the DLPNO-CCSD(T)/aug-cc-pVTZ//ωB97X-D/6-31+G* level using multi-conformer transition state theory. Unimolecular reactions of acyl peroxy radicals were shown

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Liakos, Dimitrios G., Yang Guo, and Frank Neese. "Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems." Journal of Physical Chemistry A 124, no. 1 (2019): 90–100. http://dx.doi.org/10.1021/acs.jpca.9b05734.

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Rojas-González, Francisco Eduardo, César Castillo-Quevedo, Peter Ludwig Rodríguez-Kessler, et al. "Exploration of Free Energy Surface of the Au10 Nanocluster at Finite Temperature." Molecules 29, no. 14 (2024): 3374. http://dx.doi.org/10.3390/molecules29143374.

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The first step in comprehending the properties of Au10 clusters is understanding the lowest energy structure at low and high temperatures. Functional materials operate at finite temperatures; however, energy computations employing density functional theory (DFT) methodology are typically carried out at zero temperature, leaving many properties unexplored. This study explored the potential and free energy surface of the neutral Au10 nanocluster at a finite temperature, employing a genetic algorithm coupled with DFT and nanothermodynamics. Furthermore, we computed the thermal population and infr

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Nesterova, Oksana V., Armando J. L. Pombeiro, and Dmytro S. Nesterov. "Tetranuclear Copper Complexes with Bulky Aminoalcohol Ligands as Catalysts for Oxidative Phenoxazinone Synthase-like Coupling of Aminophenol: A Combined Experimental and Theoretical Study." Catalysts 12, no. 11 (2022): 1408. http://dx.doi.org/10.3390/catal12111408.

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The new copper(II) complexes [Cu4(pa)4(Bae)4]·H2O (1) and [Cu4(eba)4(Buae)4]·H2O (2) (Hpa = propionic acid, HBae = 2-benzylaminoethanol, Heba = 2-ethylbutyric acid and HBuae = 2-butylaminoethanol) were synthesizsed by the interaction of a copper salt with a methanol solution of the respective ligands. The single-crystal X-ray diffraction analysis reveals that both compounds have a {Cu4(μ3-O)4} cubane-like core. Both compounds show pronounced phenoxazinone synthase-like activity towards the aerobic oxidation of o-aminophenol to phenoxazinone chromophore, with the maximum initial rates W0 up to

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Gómez, Sara, Natalia Rojas-Valencia, and Albeiro Restrepo. "Analysis of Conformational Preferences in Caffeine." Molecules 27, no. 6 (2022): 1937. http://dx.doi.org/10.3390/molecules27061937.

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High level DLPNO–CCSD(T) electronic structure calculations with extended basis sets over B3LYP–D3 optimized geometries indicate that the three methyl groups in caffeine overcome steric hindrance to adopt uncommon conformations, each one placing a C–H bond on the same plane of the aromatic system, leading to the C–H bonds eclipsing one carbonyl group, one heavily delocalized C–N bond constituent of the fused double ring aromatic system, and one C–H bond from the imidazole ring. Deletion of indiscriminate and selective non-Lewis orbitals unequivocally show that hyperconjugation in the form of a

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Petersen, Thorben, and Thorsten Klüner. "Water Adsorption on Ideal Anatase-TiO2(101) – An Embedded Cluster Model for Accurate Adsorption Energetics and Excited State Properties." Zeitschrift für Physikalische Chemie 234, no. 5 (2020): 813–34. http://dx.doi.org/10.1515/zpch-2019-1425.

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AbstractA combined theoretical approach towards the accurate description of water on anatase-TiO2(101) was pursued in this study. Firstly, periodic slab calculations on the basis of density hybrid functionals (PBE0, HSE06) were performed in order to gain insight into the adsorption sites and geometric structure of the surface. For submonolayer coverage of H2O, the molecular adsorption of water is found to be the most stable one with quite similar energetics in PBE0 and HSE06. Moreover, the transition states towards the less preferred dissociative adsorption forms are predicted to be greater th

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Yang, Kun, Zemin Tian, Jinghua Li, and Yingwen Yan. "Theoretical Investigation of Rate Rules for H-Intermigration Reactions for Cyclic Alkylperoxy Radicals." Energies 16, no. 6 (2023): 2881. http://dx.doi.org/10.3390/en16062881.

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As a starting channel, the H-intermigration reaction of alkylperoxy radicals (ROO radicals) that yields hydroperoxyl alkyl radicals (QOOH radicals) determines the low-temperature chemistry of alkanes. In this work, this type of reaction was investigated for typical cyclic alkanes, which are important fuel components and soot precursors, using theoretical ab initio methods. First, all the molecular geometries and vibrational frequencies were computed using the density functional theory method and the single point energies were refined using the post-Hartree fork method (M062X/6-311G(d,p)//DLPNO

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Roth, Alexander D., and Dasan M. Thamattoor. "Crystal structure, computational study, and Hirshfeld analysis of exo-1,2,3,5-tetraphenyl-1a',9b'-dihydrospiro[bicyclo[3.1.0]hexane-6,1′-cyclopropa[l]phenanthren]-2-en-4-one." Acta Crystallographica Section E Crystallographic Communications 81, no. 6 (2025): 554–58. https://doi.org/10.1107/s2056989025004414.

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The reaction of dibenzonorcarynyliden(e/oid) with phencyclone was recently reported to give a congested spiropentane with endo stereochemistry. Herein we report that, in sharp contrast, an analogous reaction using tetracyclone, instead of phencyclone, gives the highly crowded title spiropentane but with exo stereochemistry as determined by X-ray crystallography. This new tetracyclone adduct (C44H30O) crystallizes upon slow evaporation from hexanes/ethyl acetate in the monoclinic crystal system and P21/n (No. 14) space group. It has one molecule in the asymmetric unit and four molecules per uni

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Laasonen, Heli, Johanna Ikäheimonen, Mikko Suomela, J. Mikko Rautiainen, and Risto S. Laitinen. "Titanocene Selenide Sulfides Revisited: Formation, Stabilities, and NMR Spectroscopic Properties." Molecules 24, no. 2 (2019): 319. http://dx.doi.org/10.3390/molecules24020319.

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[TiCp2S5] (phase A), [TiCp2Se5] (phase F), and five solid solutions of mixed titanocene selenide sulfides [TiCp2SexS5−x] (Cp = C5H5−) with the initial Se:S ranging from 1:4 to 4:1 (phases B–E) were prepared by reduction of elemental sulfur or selenium or their mixtures by lithium triethylhydridoborate in thf followed by the treatment with titanocene dichloride [TiCp2Cl2]. Their 77Se and 13C NMR spectra were recorded from the CS2 solution. The definite assignment of the 77Se NMR spectra was based on the PBE0/def2-TZVPP calculations of the 77Se chemical shifts and is supported by 13C NMR spectra

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González-Veloso, Iván, Nádia M. Figueiredo, and M. Natália D. S. Cordeiro. "Unravelling the Interactions of Magnetic Ionic Liquids by Energy Decomposition Schemes: Towards a Transferable Polarizable Force Field." Molecules 26, no. 18 (2021): 5526. http://dx.doi.org/10.3390/molecules26185526.

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This work aims at unravelling the interactions in magnetic ionic liquids (MILs) by applying Symmetry-Adapted Perturbation Theory (SAPT) calculations, as well as based on those to set-up a polarisable force field model for these liquids. The targeted MILs comprise two different cations, namely: 1-butyl-3-methylimidazolium ([Bmim]+) and 1-ethyl-3-methylimidazolium ([Emim]+), along with several metal halides anions such as [FeCl4]−, [FeBr4]−, [ZnCl3]− and [SnCl4]2− To begin with, DFT geometry optimisations of such MILs were performed, which in turn revealed that the metallic anions prefer to stay

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