On the calculation of bonding energies by the Hartree Fock Slater method

Ziegler, Tom; Rauk, Arvi

doi:10.1007/bf00551648

Cited by 738 publications

(990 citation statements)

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“…53,54 Energy decomposition analyses for optimized structures were performed with the ADF 2007.01 program. 55 The analysis followed the Morokuma-RaukZiegler partition scheme [56][57][58] and utilized the PBEPBE GGA functional [47][48][49] in combination with STO-type all-electron basis sets of TZP quality. 59,60 Scalar relativistic effects were taken into account in all EDA calculations by employing the ZORA Hamiltonian.…”

Section: Computational Detailsmentioning

confidence: 99%

“…To the best of our knowledge, there are no reports of an energy decomposition analysis (EDA) of M-NHP bonding within the framework of a fragment molecular orbital (FMO) approach. [56][57][58] This combination of methods is aptly suited for the analysis of donor-acceptor interactions because it allows a simple quantification of the relative importance of -and -contributions to bonding.…”

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confidence: 99%

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Phospha-Fischer Carbenes: Synthesis, Structure, Bonding, and Reactions of Pd(0)− and Pt(0)−Phosphenium Complexes

et al. 2009

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Section: Computational Detailsmentioning

confidence: 99%

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confidence: 99%

Phospha-Fischer Carbenes: Synthesis, Structure, Bonding, and Reactions of Pd(0)− and Pt(0)−Phosphenium Complexes

et al. 2009

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“…The latter term is focused on the interaction between the deformed fragments, i.e., the fragments in the geometry they adopt in the studied molecule. ΔE int may be then divided in the framework of the Kohn-Sham MO model by using a quantitative EDA [35][36][37][38][39][40] into electrostatic interaction (ΔV elstat ), Pauli repulsive orbital interactions (ΔE Pauli ), and attractive orbital interactions (ΔE oi ):…”

Section: Energy Decomposition Analysismentioning

confidence: 99%

Why 1,2-quinone derivatives are more stable than their 2,3-analogues?

et al. 2015

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In this work, we have studied the relative stability of 1,2- and 2,3-quinones. While 1,2-quinones have a closed-shell singlet ground state, the ground state for the studied 2,3-isomers is open-shell singlet, except for 2,3-naphthaquinone that has a closed-shell singlet ground state. In all cases, 1,2-quinones are more stable than their 2,3-counterparts. We analyzed the reasons for the higher stability of the 1,2-isomers through energy decomposition analysis in the framework of Kohn–Sham molecular orbital theory. The results showed that we have to trace the origin of 1,2-quinones’ enhanced stability to the more efficient bonding in the π-electron system due to more favorable overlap between the SOMOπ of the ·C4n−2H2n–CH·· and ··CH–CO–CO· fragments in the 1,2-arrangement. Furthermore, whereas 1,2-quinones present a constant trend with their elongation for all analyzed properties (geometric, energetic, and electronic), 2,3-quinone derivatives present a substantial breaking in monotonicityThis work has been supported by the European Union in the framework of European Social Fund through the Warsaw University of Technology Development Programme. O.A. S., H. S. and T.M. K. gratefully acknowledge the Foundation for Polish Science for supporting this work under MPD/2010/4 project "Towards Advanced Functional Materials and Novel Devices-Joint UW and WUT International PhD Programme" and the Interdisciplinary Center for Mathematical and Computational Modeling (Warsaw, Poland) for providing computer time and facilities. Thanks are also to the Ministerio de Economia y Competitividad of Spain (Projects CTQ2011-23156/BQU and CTQ2011-25086) and the Generalitat de Catalunya (project numbers 2014SGR931, Xarxa de Referencia en Quimica Teorica i Computacional, and ICREA Academia 2014 prize for MS

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“…Here, the total bonding energies of the five isomers are analyzed. According to the transition-state method of Ziegler and Rauk [56][57][58], the molecular bonding energy (E B ) can be described as…”

Section: Geometric Structuresmentioning

confidence: 99%