Competing intramolecular vs. intermolecular hydrogen bonding in phosphoryl-containing secondary alkanols: A structural, spectroscopic and DFT study

Computational and experimental studies on the micellar morphology and emission mechanisms of AIE and H-bonding fluorescent composites

“…The function of M06-2X is frequently used in the study of noncovalent interactions such as hydrogen bonds, and is regarded as one-of the best functional systems with hydrogen bonds. 43,44 In this work, the equilibrium geometries, interaction energies and IR spectra are calculated by M06-2X method using 6-311++G(d,p) basis set. The interaction energies of complexes are corrected both for basis set superposition error (BSSE) by the Boys-Bernardi full counterpoise method 45 and for zero-point vibrational energy (ZPE).…”

Studying the Effect of Temperature on the Formation of Hydrogen Bond Dimers: A FTIR and Computational Chemistry Lab for Undergraduate Students

“…Such is the case of the carbonyl stretching (ν CO) band, for which shape, intensity, and wavenumber change as a consequence of hydrogen bond formation. Thus, FTIR spectroscopy is a powerful and accessible tool for exploring the structure of hydrogen bonded systems and allows the study of the different solution-phase hydrogen bonded states of a molecule. − …”

Determinación de las propiedades fisicoquímicas de algunas dihidroxi-antraquinonas

“…La habilidad de intercalación con el ADN depende de la presencia de grupos hidroxilos que son capaces de formar enlaces con las bases del ADN a través de enlaces de puente de hidrógeno [14]. La fuerza de enlace de hidrógeno como una interacción intermolecular desempeña un papel importante en muchos fenómenos químicos como la regulación de propiedades fisicoquímicas (por ejemplo, solubilidad, densidad, actividad biológica, reactividad, solvatación, complejación y propiedades ácido-base) [16][17][18][19].…”