We present a theoretical study of the structure and dynamics of water–carbon tetrachloride liquid–liquid interface by means of ab initio molecular dynamics simulations. We have studied the density profiles, orientational profiles, hydrogen bond distributions, vibrational power spectra, diffusion, orientational relaxation, hydrogen bond dynamics and vibrational spectral diffusion of bulk and int...

In the previous paper 1 (hereafter referred to as I) the non-bonded interaction energies between the rigid fragments AH and BH were examined in some detail. Particular attention was given to the analysis of the various contributions to the interaction eneregy in the region of large non-bonded overlap.f In those calculations the position of the fragments with respect to one another was varied, k...

In 2-amino-6-methylpyridin-1-ium 2-carboxy-3,4,5,6-tetrachlorobenzoate, C(6)H(9)N(2)(+)·C(8)HCl(4)O(4)(-), there are two perpendicular chains of hydrogen-bonded ions, one arising from the interaction between 2-carboxy-3,4,5,6-tetrachlorobenzoate ions and the other from the interaction between the 2-amino-6-methylpyridin-1-ium and 2-carboxy-3,4,5,6-tetrachlorobenzoate ions. These chains combine ...

A series of photoswitchable, alpha-helical peptides were studied using two-dimensional infrared spectroscopy (2D-IR). Single-isotope labeling with (13)C(18)O at various positions in the sequence was employed to spectrally isolate particular backbone positions. We show that a single (13)C(18)O label can give rise to two bands along the diagonal of the 2D-IR spectrum, one of which is from an amid...

The stabilities of hydrogen bonded complexes containing the AA,DD, AA.DDD, and AAAeDD motifs were measured in chloroform. X-ray analysis of the l-6 and l-7 complex and solution studies support the formation of an unsymmetrical bifurcated hydrogen bonding motif. Many factors affect the stability of multiply hydrogen bonded complexes,1 including the number? strength, and geometry of the individua...

Hydrogen-bonded organic frameworks (HOFs) are crystalline porous polymers which formed by the interaction of hydrogen bonding among building blocks. Unique advantages HOFs, enabling new platforms for exploring multifunctional applications.