Switching On and Off a New Intramolecular Hydrogen-Hydrogen Interaction and the Heterolytic Splitting of Dihydrogen. Crystal and Molecular Structure of [Ir{H(.eta.1-SC5H4NH)}2(PCy3)2]BF4.cntdot.2.7CH2Cl2

Lough, Alan J.; Park, Sung-Han; Ramachandran, R.; Morris, Robert H.

doi:10.1021/ja00097a049

Cited by 259 publications

(141 citation statements)

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“…In fact, it is now clear [146,147,148,149] that such hydrogen bonds can in certain cases be much stronger than the X-H···π type and comparable in strength with the classical X-H···l.p type. This situation can be found in metal complexes, so they are not included in the scope of this review.…”

Section: Types Of Hydrogen Bondsmentioning

confidence: 99%

It Is Important to Compute Intramolecular Hydrogen Bonding in Drug Design?

Yunta¹

2017

AJMO

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The effect of weak intermolecular interactions on the binding affinity between ligand-protein complexes plays an important role in stabilizing a ligand at the interface of a protein structure. In this review article, we will explore the different ways of taking into account these interactions, mainly intramolecular hydrogen bonds, in docking calculations. Their possible limitations and their suitable application domains are highlighted. Inspection of the outliers of this study probed very stimulating, as it provides opportunities and inspiration to medicinal chemists, being a reminder of the impact that minimal chemical modifications can have on biological activities.

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Section: Types Of Hydrogen Bondsmentioning

confidence: 99%

It Is Important to Compute Intramolecular Hydrogen Bonding in Drug Design?

Yunta¹

2017

AJMO

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“…This electronic/orbital-mediated bonding between two hydrogen atoms is to be distinguished from normal hydrogen bonding, and also from the more ionic H d+ ···H dÀ bonding recently studied in a number of inorganic systems. [105,106] We introduce a new symbol, H H, to label the bonding between hydrogen atoms due to orbital overlap in a crucial occupied bonding orbital (here the SOMO of Li(NH 3 ) 4 ). The H H bonding interaction is small for any individual H-H pair in Li(NH 3 ) 4 , but there are many such contacts.…”

Section: Intramolecular H H Bondingmentioning

confidence: 99%

A Molecular Perspective on Lithium–Ammonia Solutions

2009

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A detailed molecular orbital (MO) analysis of the structure and electronic properties of the great variety of species in lithium-ammonia solutions is provided. In the odd-electron, doublet states we have considered: e-@(NH3)n (the solvated electron, likely to be a dynamic ensemble of molecules), the Li(NH3)4 monomer, and the [Li(NH3)4+.e-@(NH3)n] ion-pairs, the Li 2s electron enters a diffuse orbital built up largely from the lowest unoccupied MOs of the ammonia molecules. The singly occupied MOs are bonding between the hydrogen atoms; we call this stabilizing interaction H-->H bonding. In e-@(NH3)n the odd electron is not located in the center of the cavities formed by the ammonia molecules. Possible species with two or more weakly interacting electrons also exhibit H-->H bonding. For these, we find that the singlet (S=0) states are slightly lower in energy than those with unpaired (S=1, 2...) spins. TD-DFT calculations on various ion-pairs show that the three most intense electronic excitations arise from the transition between the SOMO (of s pseudosymmetry) into the lowest lying p-like levels. The optical absorption spectra are relatively metal-independent, and account for the absorption tail which extends into the visible. This is the source of Sir Humphry Davy's "fine blue colour" first observed just over 200 years ago.

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“…7 can be viewed as being produced by transfer of a proton from an unstable iridium dihydrogen complex to the nitrogen of a coordinated mercaptopyridine ligand (35). The novel feature of this structure is that the proton and hydride remain in close proximity (35).…”

Section: The H-atom Abstraction Energy Ah{m(h)) As An Indicator mentioning

confidence: 99%

1995 Alcan Award Lecture New intermediates in the homolytic and heterolytic splitting of dihydrogen

Morris¹

1996

Can. J. Chem.

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107

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Some of the research of the author and his research group into the structure and reactions of dihydrogen complexes of transition metals is reviewed. The characterization of osmium complexes that can be regarded as having intermediate structures on the way to the homolytic splitting and to the heterolytic splitting of dihydrogen is described. The properties of an iridium complex with novel short proton-hydride contacts is also reviewed.Ke)) words: transition metal, dihydrogen, hydride, complexes, NMR, neutron diffraction, osmium, iridium.Resume : On prCsente une revue des travaux de recherche effectuCs dans les laboratoires de l'auteur sur la structure et les rCactions des complexes dihydrogCnCs des mCtaux de transition. On dCcrit la caracterisation des complexes de l'osmium qui peuvent &tre considCrCs comme possCdant des structures intermediaires entre celles conduisant aux ruptures de la liaison H-H du dihydrogkne soit homolytiques soit hCtCrolytiques. On passe aussi en revue les propriCtCs d'un complexe d'iridium qui comporte de nouveaux contacts courts hydrons-hydrure.

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Switching On and Off a New Intramolecular Hydrogen-Hydrogen Interaction and the Heterolytic Splitting of Dihydrogen. Crystal and Molecular Structure of [Ir{H(.eta.1-SC5H4NH)}2(PCy3)2]BF4.cntdot.2.7CH2Cl2

Cited by 259 publications

References 1 publication

It Is Important to Compute Intramolecular Hydrogen Bonding in Drug Design?

It Is Important to Compute Intramolecular Hydrogen Bonding in Drug Design?

A Molecular Perspective on Lithium–Ammonia Solutions

1995 Alcan Award Lecture New intermediates in the homolytic and heterolytic splitting of dihydrogen

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