Physical Nature of Interactions in Zn<sup>II</sup>Complexes with 2,2′-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Noncovalent Interactions (NCI), and Extended Transition State Coupled with Natural Orbitals for Chemical Valence (ETS-NOCV) Comparative Studies

Cukrowski, Ignacy; Lange, Jurgens Hendrik de; Mitoraj, Mariusz P.

doi:10.1021/jp410744x

Cited by 86 publications

(56 citation statements)

References 111 publications

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“…The IQA approach has been used to study many different chemical systems such as the interactions of Zn(II) complexes, organoselenium molecules, halogen‐trinitromethanes, halogen bonding, and hydrogen bonding . IQA has also been used to shed light on chemical phenomena such as steric repulsion, hyperconjugation, reactions, and transferability .…”

Section: Methodsmentioning

confidence: 99%

Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective

Maxwell

Popelier

2017

J Comput Chem

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Accurate description of the intrinsic preferences of amino acids is important to consider when developing a biomolecular force field. In this study, we use a modern energy partitioning approach called Interacting Quantum Atoms to inspect the cause of the φ and ψ torsional preferences of three dipeptides (Gly, Val, and Ile). Repeating energy trends at each of the molecular, functional group, and atomic levels are observed across both (1) the three amino acids and (2) the φ/ψ scans in Ramachandran plots. At the molecular level, it is surprisingly electrostatic destabilization that causes the high‐energy regions in the Ramachandran plot, not molecular steric hindrance (related to the intra‐atomic energy). At the functional group and atomic levels, the importance of key peptide atoms (Oi –1, Ci, Ni, Ni +1) and some sidechain hydrogen atoms (Hγ) are identified as responsible for the destabilization seen in the energetically disfavored Ramachandran regions. Consistently, the Oi –1 atoms are particularly important for the explanation of dipeptide intrinsic behavior, where electrostatic and steric destabilization unusually complement one another. The findings suggest that, at least for these dipeptides, it is the peptide group atoms that dominate the intrinsic behavior, more so than the sidechain atoms. © 2017 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

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Section: Methodsmentioning

confidence: 99%

Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective

Maxwell

Popelier

2017

J Comput Chem

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“…It is noteworthy that these types of connections are intuitively considered as destabilizing due to the lack of electrostatic attraction between hydrogen atoms-homopolar dihydrogen interactions (especially the intramolecular ones) are still a matter of debate in the literature [31][32][33][34][35][36][37][38][39][40][41][42][43][44][45][46]. Very recently more and more evidence has been reported in the literature that highlight the stabilizing nature of homopolar dihydrogen interactions [17,21,29,[36][37][38][39][40][41][42][43][44][45][46]. Accordingly, in this work we provide complementary results which shed light on energetic, quantitative and qualitative characteristics of non-covalent interactions that contribute to the stability of LiN(CH3)2BH3 and KN(CH3)2BH3 crystals.…”

Section: Introductionmentioning

confidence: 99%

Non-Covalent Interactions in Hydrogen Storage Materials LiN(CH3)2BH3 and KN(CH3)2BH3

2016

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Abstract:In the present work, an in-depth, qualitative and quantitative description of non-covalent interactions in the hydrogen storage materials LiN(CH 3 ) 2 BH 3 and KN(CH 3 ) 2 BH 3 was performed by means of the charge and energy decomposition method (ETS-NOCV) as well as the Interacting Quantum Atoms (IQA) approach. It was determined that both crystals are stabilized by electrostatically dominated intra-and intermolecular M¨¨¨H-B interactions (M = Li, K). For LiN(CH 3 ) 2 BH 3 the intramolecular charge transfer appeared (B-HÑLi) to be more pronounced compared with the corresponding intermolecular contribution. We clarified for the first time, based on the ETS-NOCV and IQA methods, that homopolar BH¨¨¨HB interactions in LiN(CH 3 ) 2 BH 3 can be considered as destabilizing (due to the dominance of repulsion caused by negatively charged borane units), despite the fact that some charge delocalization within BH¨¨¨HB contacts is enforced (which explains H¨¨¨H bond critical points found from the QTAIM method). Interestingly, quite similar (to BH¨¨¨HB) intermolecular homopolar dihydrogen bonds CH¨¨¨HC appared to significantly stabilize both crystals-the ETS-NOCV scheme allowed us to conclude that CH¨¨¨HC interactions are dispersion dominated, however, the electrostatic and σ/σ*(C-H) charge transfer contributions are also important. These interactions appeared to be more pronounced in KN(CH 3 ) 2 BH 3 compared with LiN(CH 3 ) 2 BH 3 .

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“…[44,45] The use of unchemical reference states, however, has also been the cause for a few strong and critical arguments. Unfortunately, molecular reference states are usually not available in the case of intramolecular interactions and it is necessary to fragment the molecule into one or more unchemical states (usually radicals).…”

Section: Introductionmentioning

confidence: 99%

Toward deformation densities for intramolecular interactions without radical reference states using the fragment, atom, localized, delocalized, and interatomic (FALDI) charge density decomposition scheme

Lange

Cukrowski

2017

J Comput Chem

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A novel approach for calculating deformation densities is presented, which enables to calculate the deformation density resulting from a change between two chemical states, typically conformers, without the need for radical fragments. The Fragment, Atom, Localized, Delocalized, and Interatomic (FALDI) charge density decomposition scheme is introduced, which is applicable to static electron densities (FALDI-ED), conformational deformation densities (FALDI-DD) as well as orthodox fragment-based deformation densities. The formation of an intramolecular NH⋅⋅⋅N interaction in protonated ethylene diamine is used as a case study where the FALDI-based conformational deformation densities (with atomic or fragment resolution) are compared with an orthodox EDA-based approach. Atomic and fragment deformation densities revealed in real-space details that (i) pointed at the origin of density changes associated with the intramolecular H-bond formation and (ii) fully support the IUPAC H-bond representation. The FALDI scheme is equally applicable to intra- and intermolecular interactions. © 2017 Wiley Periodicals, Inc.

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Physical Nature of Interactions in Zn^IIComplexes with 2,2′-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Noncovalent Interactions (NCI), and Extended Transition State Coupled with Natural Orbitals for Chemical Valence (ETS-NOCV) Comparative Studies

Abstract: Abstract:In the present account factors determining the stability of ZnL, ZnL 2 , ZnL 3 complexes (L = bpy,

Cited by 86 publications

References 111 publications

Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective

Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective

Non-Covalent Interactions in Hydrogen Storage Materials LiN(CH3)2BH3 and KN(CH3)2BH3

Toward deformation densities for intramolecular interactions without radical reference states using the fragment, atom, localized, delocalized, and interatomic (FALDI) charge density decomposition scheme

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Physical Nature of Interactions in ZnIIComplexes with 2,2′-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Noncovalent Interactions (NCI), and Extended Transition State Coupled with Natural Orbitals for Chemical Valence (ETS-NOCV) Comparative Studies

Abstract: Abstract:In the present account factors determining the stability of ZnL, ZnL 2 , ZnL 3 complexes (L = bpy,

Cited by 86 publications

References 111 publications

Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective

Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective

Non-Covalent Interactions in Hydrogen Storage Materials LiN(CH3)2BH3 and KN(CH3)2BH3

Toward deformation densities for intramolecular interactions without radical reference states using the fragment, atom, localized, delocalized, and interatomic (FALDI) charge density decomposition scheme

Contact Info

Product

Resources

About

Physical Nature of Interactions in Zn^IIComplexes with 2,2′-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Noncovalent Interactions (NCI), and Extended Transition State Coupled with Natural Orbitals for Chemical Valence (ETS-NOCV) Comparative Studies