State of the Art in Hydrogen Bond

Oliveira, Boaz G.

doi:10.5935/0100-4042.20150146

Cited by 6 publications

(3 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Still in according with the values listed in Table 1, it may be established a systematic trend in the bond length variations of CO, NCH, NH 3 , H 2 O and HOCH 3 , although regardless the CO and NCH molecules, mainly the latter one, behave as proton receptors instead of donors like the other ones. Once this reasoning is feasible in traditional studies of weakly bound systems [42][43], the relative strength of hydrogen bonds in the B 5 H 11 •••W complexes can be fairly attributed to the variations of their rW bonds, whose values are -0.0006, -0.0006, 0.0015, 0.0009 and 0.0016 Å. However, the bond lengths in the I and II complexes were shortened, although the increase is an inherent characteristic in III, IV and V. Specifically in B 5 H 11 , a certain synchronism can be observed in the variations of the B-H bonds, mainly the shortening of both B 1 -H a and B 3 -H b .…”

Section: Structures and Infrared Spectramentioning

confidence: 99%

Cooperation of Peripheral Hydrogen Atoms for the Stabilization of Aachno-pentaborane (11) with Small Molecules: Hydrogen Bonds and Dihydrogen Bonds

Salehnassaj¹,

Nikoorazm²,

Zabardasti³

et al. 2023

Orbital: Electron. J. Chem.

View full text Add to dashboard Cite

Post-Hartree-Fock calculations performed at the MP2/aug-cc-pVDZ level of theory has been used to analyze the formation of intermolecular complexes between B5H11 and W = CO, NCH, NH3, H2O or HOCH3. The interactions on the structure of the arachno-pentaborane(11) are manifested by the terminal and bridge hydrogen atoms, whereby are formed the hydrogen bonds (H∙∙∙Y with Y = O, C or N) as well as dihydrogen bonds (H∙∙∙H). In this context, the B5H11 shows a host-guest capability for trapping molecules, of course depending on the strength of each aforementioned interactions. The topological descriptors of the Quantum Theory of Atoms in Molecules (QTAIM) were decisive for unveiling each one of the following structures B5H11∙∙∙CO, B5H11∙∙∙NCH, B5H11∙∙∙NH3, B5H11∙∙∙H2O and B5H11∙∙∙HOCH3, and ideally, all hydrogen bonding formed by them.

show abstract

Section: Structures and Infrared Spectramentioning

confidence: 99%

Cooperation of Peripheral Hydrogen Atoms for the Stabilization of Aachno-pentaborane (11) with Small Molecules: Hydrogen Bonds and Dihydrogen Bonds

Salehnassaj¹,

Nikoorazm²,

Zabardasti³

et al. 2023

Orbital: Electron. J. Chem.

View full text Add to dashboard Cite

show abstract

“…2), wherein it outweighs or equivalents with the electrostatic character due to the values of 73.22 (E exch (10) ) and -59.17 KJ/mol (E elec (10) ) as well as 46.11 (E exch (10) ) and -35.46 KJ/mol (E elec (10) ). As abovementioned the Y•••X model, it shall be better discussed that X encompass the molecules or functional groups able to form hydrogen bonds, but it is also important to temper that the most refined model for hydrogen bonds shall be Y•••HX [16], wherein the intermolecular requirement is that Y and X must contain empirical electronegativity values higher to that for the hydrogen atom [38]. However, the Y•••HX model also can be extended to another interaction type, such as the dihydrogen bond [39], whose scaffold is H +δ •••H -δ X.…”

Section: Sapt and Intermolecular Systems: A Novel Visionmentioning

confidence: 99%

The Quantum Electronic Partitioning as Modernization in the Studies of the Intermolecular Interactions

Oliveira

2022

Orbital: Electron. J. Chem.

View full text Add to dashboard Cite

Throughout the years, the evolution in the works involving hydrogen bond based on the direct determination of the interaction energy has become limited in order to characterize the electronic nature and interaction strength of the intermolecular system. Through a quantum mechanical formalism, the electronic partitioning has been considered a modernizing methodology in the studies of intermolecular interactions, unveil it at the light of electrostatic, Exchange, dispersion and induction contributions.

show abstract

“…Employing quantum chemistry techniques, they characterized a surprising new class of hydrogen-bonded complexes between ions of like charge. Based on ab initio and density functional theory (DFT) calculations, they claimed that doubly charged complexes [A−HB] 2± are manifestations of "anti-electrostatic" hydrogen bonds (AEHB), wherein the short-range donor−acceptor covalency forces overcome the powerful long-range electrostatic opposition to be expected between ions of like charge [2][3][4][5][6][7]. Potential energy curves for the ion−ion interactions showed shallow local minima, indicating hydrogen bonding between the like-charged ions and kinetic stabilization.…”

Section: Introductionmentioning

confidence: 99%

Thermodynamically Stable Cationic Dimers in Carboxyl-Functionalized Ionic Liquids: The Paradoxical Case of “Anti-Electrostatic” Hydrogen Bonding

et al. 2022

View full text Add to dashboard Cite

We show that carboxyl-functionalized ionic liquids (ILs) form doubly hydrogen-bonded cationic dimers (c+=c+) despite the repulsive forces between ions of like charge and competing hydrogen bonds between cation and anion (c+–a−). This structural motif as known for formic acid, the archetype of double hydrogen bridges, is present in the solid state of the IL 1−(carboxymethyl)pyridinium bis(trifluoromethylsulfonyl)imide [HOOC−CH2−py][NTf2]. By means of quantum chemical calculations, we explored different hydrogen-bonded isomers of neutral (HOOC–(CH2)n–py+)2(NTf2−)2, single-charged (HOOC–(CH2)n–py+)2(NTf2−), and double-charged (HOOC– (CH2)n−py+)2 complexes for demonstrating the paradoxical case of “anti-electrostatic” hydrogen bonding (AEHB) between ions of like charge. For the pure doubly hydrogen-bonded cationic dimers (HOOC– (CH2)n−py+)2, we report robust kinetic stability for n = 1–4. At n = 5, hydrogen bonding and dispersion fully compensate for the repulsive Coulomb forces between the cations, allowing for the quantification of the two equivalent hydrogen bonds and dispersion interaction in the order of 58.5 and 11 kJmol−1, respectively. For n = 6–8, we calculated negative free energies for temperatures below 47, 80, and 114 K, respectively. Quantum cluster equilibrium (QCE) theory predicts the equilibria between cationic monomers and dimers by considering the intermolecular interaction between the species, leading to thermodynamic stability at even higher temperatures. We rationalize the H-bond characteristics of the cationic dimers by the natural bond orbital (NBO) approach, emphasizing the strong correlation between NBO-based and spectroscopic descriptors, such as NMR chemical shifts and vibrational frequencies.

show abstract

State of the Art in Hydrogen Bond

Cited by 6 publications

References 0 publications

Cooperation of Peripheral Hydrogen Atoms for the Stabilization of Aachno-pentaborane (11) with Small Molecules: Hydrogen Bonds and Dihydrogen Bonds

Cooperation of Peripheral Hydrogen Atoms for the Stabilization of Aachno-pentaborane (11) with Small Molecules: Hydrogen Bonds and Dihydrogen Bonds

The Quantum Electronic Partitioning as Modernization in the Studies of the Intermolecular Interactions

Thermodynamically Stable Cationic Dimers in Carboxyl-Functionalized Ionic Liquids: The Paradoxical Case of “Anti-Electrostatic” Hydrogen Bonding

Contact Info

Product

Resources

About