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Hydrogen bond
About: Hydrogen bond is a research topic. Over the lifetime, 57701 publications have been published within this topic receiving 1306326 citations.
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TL;DR: In this article, electron density analyses using three different methods (Mulliken populations, Natural Bond Orbitals, and Atoms in Molecules) all show a shift of electron density from the putative H-bonding hydrogen toward the bulk of the molecule (although they disagree with each other in several other ways).
Abstract: Molecular orbital calculations on methane, acetylene, and HCN in electric fields of various strengths have been performed at the HF/D95** level. The molecules were oriented in the field so that one C−H bond was aligned with the field in the direction appropriate for a stabilizing polarization of that bond. Although the C−H bonds of acetylene and HCN lengthen as the field increases, that of methane shortens until the field reaches 0.02 au then lengthens as the field is further increased. Electron density analyses using three different methods (Mulliken populations, Natural Bond Orbitals, and Atoms in Molecules) all show a shift of electron density from the putative H-bonding hydrogen toward the bulk of the molecule (although they disagree with each other in several other ways). We interpret the data to suggest that the hydrogen in methane is electron rich with respect to the carbon (in contrast to those of HCN and acetylene). At small electric fields, electron density from the hydrogen moves into the C−H b...
201 citations
TL;DR: In this article, a series of molecular dynamics simulations reveals that the kinetics of breaking and forming water−water hydrogen bonds is slower in the first solvation shell of a 16-residue polypeptide than in bulk water.
Abstract: Analysis of a series of molecular dynamics simulations reveals that the kinetics of breaking and forming water−water hydrogen bonds is slower in the first solvation shell of a 16-residue polypeptide than in bulk water. The correlation time of hydrogen bonds persists significantly longer near hydrophobic groups than in bulk water. Hydrogen bonds are found to be stronger in the solvation shell of nonpolar groups. We show that the difference in hydrogen-bond kinetics in the different environments can be understood in terms of the energetics and the concerted forming and breaking of hydrogen bonds.
201 citations
TL;DR: The 132 picosecond simulation of atomic motion in bovine pancreatic trypsin inhibitor protein generated in the accompanying paper is analysed here using a variety of different methods to give a conceptual model for protein dynamics in which the molecule vibrates about a particular conformation but then suddenly changes conformation, jumping over an energy barrier into a new region of conformational space.
201 citations
TL;DR: In this article, a design strategy for the synthesis of molecular crystals confining two-dimensional layers is formulated and demonstrated by the synthesis and structure determination of a series of dicarboxylic acid urea derivatives.
Abstract: A design strategy for the synthesis of molecular crystals confining two-dimensional layers is formulated and demonstrated by the synthesis and structure determination of a series of dicarboxylic acid urea derivatives. The design strategy is based upon the selection of complementary hydrogen bond functionalities and an accounting of the specific symmetry operators that must correspond to each intermolecular interaction within the molecular crystal. Each of the molecules studied contained a disubstituted urea functionality that was expected to form a one-dimensional hydrogen-bonded network, an a-network, via urea hydrogen bonds. The molecules also contained terminal carboxylic acid or amide residues that were anticipated to unite the a-networks into two-dimensional β-networks via additional hydrogen bonds
201 citations
TL;DR: In this paper, reflection absorption infrared spectroscopy (RAIRS) was used to investigate the chemisorption of glycine and its fully deuterated analogue d 5 -glycine, vacuum deposited on a clean Cu{110} surface.
200 citations