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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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439 citations
TL;DR: The hydrogen bond in polymer blends is an interesting and important subject of research as its presence usually enhances the miscibility of the blend as discussed by the authors, and methods to incorporate interassociated hydrogen bonds into immiscible blends are reviewed, based on work over the last twenty or so years.
438 citations
TL;DR: In this article, the structure optimization and vibrational wavenumber calculations based on the density functional theory (DFT) using the standard B3LYP/6-31G* basis set were performed for the 2,6-bis cyclohexanone.
Abstract: NIR-FT Raman and FT-IR spectra of the crystallized 2,6-bis (p-N,N-dimethyl benzylidene)cyclohexanone (C24H28N2O) have been recorded in the region 3200–500 and 4000–400 cm−1, respectively. The spectral interpretation has been done following full structure optimization and vibrational wavenumber calculations based on the density functional theory (DFT) using the standard B3LYP/6-31G* basis set. The predicted vibrational spectra are in excellent agreement with the experiment, permitting an unambiguous assignment for the unusual downshifting of νCO caused by expanded conjugation effects in the dienone system. The optimized geometry clearly demonstrates the ‘half-chair’ conformation of the central nonheterocyclic ring. The ring CH stretching vibrational modes involving aromatic hydrogen atoms participating in steric interaction have been observed with low intensities. There are valid structural and spectral bases for the enhancement of its bioactivity due to full charge transfer reaction by the substitution of the electron-donating 4-dimethylamino group into the aryl rings. The existence of intramolecular, CH…O, improper, blue-shifted hydrogen bond was investigated by means of the natural bonding orbitals (NBO) analysis. There are also slight dissimilarities in the bond lengths and endocyclic bond angles of both phenyl rings due to the effect of the heavy substitution. The characteristic ring modes have also been assigned in detail. Copyright © 2006 John Wiley & Sons, Ltd.
438 citations
TL;DR: In this article, the infrared and Raman spectra of powder samples of MoO3 (orthorhombic and monoclinic) and MoO 3 · x H 2 O (x = 1 3, 1 2, 1 and 2) have been recorded.
437 citations
TL;DR: The X-ray crystal structure of recombinant wild-type azurin from Pseudomonas aeruginosa was determined by difference Fourier techniques using phases derived from the structure of the mutant His35Leu, which involves a concomitant Pro36-Gly37 main-chain peptide bond flip.
437 citations