Hydrogen bond dynamics are explicated with exceptional detail using multidimensional infrared vibrational echo correlation spectroscopy with full phase information. Probing the hydroxyl stretch of methanol-OD oligomers in CCl4, the dynamics of the evolving hydrogen bonded network are measured with ultrashort (<50 fs) pulses. The data along with detailed model calculations demonstrate that vibra...

Colorless crystals of l-alanine hydrochloride monohydrate, C(3)H(8)NO(2) (+)·Cl(-)·H(2)O, were obtained from a powder sample that had been left standing in a refrigerator for a few years. The structure displays several inter-molecular hydrogen bonds: the hydroxyl O atom is involved in a single hydrogen bond to the chloride anion, while the ammonium group forms one hydrogen bond to the chloride ...

In the title compound, C(12)H(12)N(2)O, the aromatic rings at either ends of the -CH(2)-NH- link are twisted by 68.79 (7)°. In the crystal, the hy-droxy substituent is a hydrogen-bond donor to the N atom of the pyridine ring of an adjacent mol-ecule, and the hydrogen bond generates a chain along the b axis; it is also a hydrogen-bond acceptor to the amino group of another adjacent mol-ecule. Th...

To understand the underlying mechanisms of significant differences in dissociation rate constant among different inhibitors for HIV-1 protease, we performed steered molecular dynamics (SMD) simulations to analyze the entire dissociation processes of inhibitors from the binding pocket of protease at atomistic details. We found that the strength of hydrogen bond network between inhibitor and the ...

Three N-substituted 5-chlorosalicylamides (4-chlorophenyl, 2a; benzyl, 2b; phenethyl 2c) differing in the length of the 'linker' between the benzene ring and the amide moiety were prepared in order to compare their supramolecular architecture. The intramolecular NH··O(H) hydrogen bond and the intermolecular C=O··H–O hydrogen bond were found in the crystal structure of 2a and 2c thus forming an ...

Yamaguchi et al. have recently identified positions of hydrogen and deuterium atoms in photoactive yellow protein (PYP) using high-resolution neutron scattering. They reported that the hydrogen bond between the PYP chromophore and Glu46 was not a short ionic hydrogen bond (SIHB) but a low barrier hydrogen bond (LBHB). Furthermore, it was suggested that Arg52 close to the chromophore was deproto...

The title compound, C10H13N3O3, adopts an E conformation with respect to the azomethine bond and crystallizes in the amide form. A classical intra-molecular O-H⋯N hydrogen bond is present. The two N atoms of the hydrazinecarboxamide unit are also involved in inter-molecular N-H⋯O hydrogen bonds, with the O atom of the hydrazinecarboxamide group acting as the acceptor. Pairs of N-H⋯O hydrogen bo...

We study the dynamics of the formation of multiple hydrogen bonds between ionic liquid anions and cellulose using molecular dynamics simulations. We examine fifteen different ionic liquids composed of 1-alkyl-3-methylimidazolium cations ([Cnmim], n = 1, 2, 3, 4, 5) paired with either chloride, acetate or dimethylphosphate. We map the transitions of anions hydrogen bonded to cellulose into diffe...

Understanding the origins and the fundamental nature of the chemical bond has been a central focus of chemists for decades. A chemical bond that has received considerable attention due to its importance in biological phenomena and in the relations between gas and condensed phases is the hydrogen bond, typically a relatively weak interaction involving an electronegative donor X, a hydrogen, and ...