Nature and role of the weak intermolecular bond in enantiomeric conformations of H2O2–noble gas adducts: a chiral prototypical model

2021 ◽  
Author(s):  
Alan Leone de Araujo Oliveira ◽  
Luiz Guilherme Machado de Macedo ◽  
Yuri Alves de Oliveira Só ◽  
João Batista Lopes Martins ◽  
Fernando Pirani ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Charge Transfer ◽  
Noble Gas ◽  
Intermolecular Hydrogen Bond ◽  
Intermolecular Bond ◽  
Prototypical Model ◽  
Weak Intermolecular Hydrogen Bond

The role and nature of the weak intermolecular bond in the H2O2–noble gas enantiomeric conformations are presented. Charge transfer associated with the formation of a weak intermolecular hydrogen bond tends to stabilize the cis-barrier conformation.

The Nature of the Hydrogen Bond in DNA Base Pairs: The Role of Charge Transfer and Resonance Assistance

1999 ◽  
Vol 5 (12) ◽  
pp. 3581-3594 ◽  
Author(s):  
Célia Fonseca Guerra ◽  
F. Matthias Bickelhaupt ◽  
Jaap G. Snijders ◽  
Evert Jan Baerends
Keyword(s):  
Hydrogen Bond ◽  
Charge Transfer ◽  
Base Pairs ◽  
Dna Base ◽  
Dna Base Pairs

Intramolecular hydrogen bonds: common motifs, probabilities of formation and implications for supramolecular organization

2000 ◽  
Vol 56 (5) ◽  
pp. 849-856 ◽  
Author(s):  
Clair Bilton ◽  
Frank H. Allen ◽  
Gregory P. Shields ◽  
Judith A. K. Howard
Keyword(s):  
Hydrogen Bond ◽  
Bond Formation ◽  
Intermolecular Hydrogen Bond ◽  
The Other ◽  
Supramolecular Organization ◽  
Intermolecular Bond ◽  
Hydrogen Bond Formation ◽  
Ability To Act ◽  
Structural Database ◽  
Intramolecular Hydrogen

A systematic survey of the Cambridge Structural Database (CSD) has identified all intramolecular hydrogen-bonded ring motifs comprising less than 20 atoms with N and O donors and acceptors. The probabilities of formation Pm of the 50 most common motifs, which chiefly comprise five- and six-membered rings, have been derived by considering the number of intramolecular motifs which could possibly form. The most probable motifs (Pm > 85%) are planar conjugated six-membered rings with a propensity for resonance-assisted hydrogen bonding and these form the shortest contacts, whilst saturated six-membered rings typically have Pm < 10%. The influence of intramolecular-motif formation on intermolecular hydrogen-bond formation has been assessed for a planar conjugated model substructure, showing that a donor-H is considerably less likely to form an intermolecular bond if it forms an intramolecular one. On the other hand, the involvement of a carbonyl acceptor in an intramolecular bond does not significantly affect its ability to act as an intermolecular acceptor and thus carbonyl acceptors display a substantially higher inclination for bifurcation if one hydrogen bond is intramolecular.

scholarly journals On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.

2021 ◽  
Author(s):  
Andrés Henao Aristizàbal ◽  
Yomna Gohar ◽  
René Whilhelm ◽  
Thomas D. Kühne
Keyword(s):  
Hydrogen Bond ◽  
Free Energy ◽  
Charge Transfer ◽  
Hydrogen Bonds ◽  
Density Functional ◽  
Alder Reaction ◽  
Free Energy Calculations ◽  
Diels Alder ◽  
Diels Alder Reaction

Accelerated chemistry at the interface with water has received increasing attention. The mechanisms behind the enhanced reactivity On-Water are not yet clear. In this work we use a Langevin scheme in the spirit of second generation Car-Parrinello to accelerate the second-order density functional Tight-Binding (DFTB2) method in order to investigate the free energy of two Diels-Alder reaction On-Water: the cycloaddition between cyclopentadiene and ethyl cinnamate or thionocinnamate. The only difference between the reactants is the substitution of a carbonyl oxygen for a thiocarbonyl sulfur, making possible the distinction between them as strong and weak hydrogen-bond acceptors. We find a different mechanism for the reaction during the transition states and uncover the role of hydrogen bonds along with the reaction path. Our results suggest that acceleration of Diels-Alder reactions do not arise from an increased number of hydrogen bonds at the transition state and charge transfer plays a significant role. However, the presence of water and hydrogen-bonds is determinant for the catalysis of these reactions.

Cooperative role of halogen and hydrogen bonding in the stabilization of water adducts with apolar molecules

2018 ◽  
Vol 42 (13) ◽  
pp. 10603-10614 ◽  
Author(s):  
Matteo De Santis ◽  
Francesca Nunzi ◽  
Diego Cesario ◽  
Leonardo Belpassi ◽  
Francesco Tarantelli ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Charge Transfer ◽  
Intermolecular Bond ◽  
System P

Conversely to the H2O–CF4 adduct, an appreciable intermolecular bond stabilization by charge transfer is operative in the H2O–CCl4 system.

Bis[N-(8-quinolyl)pyridine-2-carboxamidato]iron(III) perchlorate monohydrate

2007 ◽  
Vol 63 (11) ◽  
pp. m2781-m2781
Author(s):  
Zhongfang Li ◽  
Suwen Wang ◽  
Qian Zhang ◽  
Xianjin Yu
Keyword(s):  
Hydrogen Bond ◽  
Water Molecule ◽  
Dihedral Angle ◽  
Title Compound ◽  
Intermolecular Hydrogen Bond ◽  
Octahedral Coordination ◽  
Coordination Geometry ◽  
Asymmetric Unit ◽  
Bond Lengths ◽  
Weak Intermolecular Hydrogen Bond

The asymmetric unit of the title compound, [Fe(C15H10N3O)2]ClO4·H2O, contains one iron(III) cation chelated by two N-(8-naphthyl)-2-pyridine-2-carboxamidate ligands via six N atoms, exhibiting an octahedral coordination geometry, a perchlorate anion and a water molecule. The Fe—N bond lengths are in the range 1.880 (3)–1.972 (3) Å. Each ligand is planar (r.m.s. deviations = 0.0314 and 0.0282 Å). The dihedral angle between the two ligand planes is 86.55 (1)°. There is a weak intermolecular hydrogen bond between the water and the perchlorate groups.

Hydrogen bonding from a valence bond theory perspective: the role of covalency

2018 ◽  
Vol 20 (32) ◽  
pp. 20963-20969 ◽  
Author(s):  
Coleen T. Nemes ◽  
Croix J. Laconsay ◽  
John Morrison Galbraith
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Charge Transfer ◽  
Bond Energy ◽  
Valence Bond ◽  
Hydrogen Bond Energy ◽  
Valence Bond Theory ◽  
Bond Theory

Valence bond structures that explicitly include charge transfer account for more than 50% of hydrogen bond energy.

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