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Related Concept Videos

Hydrogen Bonds01:04

Hydrogen Bonds

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A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...
13.1K
Hydrogen Bonds00:26

Hydrogen Bonds

129.8K
Hydrogen bonds are weak attractions between atoms that have formed other chemical bonds. One of these atoms is electronegative, like oxygen, and has a partial negative charge. The other is a hydrogen atom that has bonded with another electronegative atom and has a partial positive charge.
Hydrogen Bonds Control the World!
Because hydrogen has very weak electronegativity when it binds with a strongly electronegative atom, such as oxygen or nitrogen, electrons in the bond are unequally shared....
129.8K
IR Spectrum Peak Broadening: Hydrogen Bonding01:23

IR Spectrum Peak Broadening: Hydrogen Bonding

1.7K
The vibrational frequency of a bond is directly proportional to its bond strength. As a result, stronger bonds vibrate at higher frequencies, while weaker bonds vibrate at lower frequencies. The stretching vibration of the strong O–H bond in alcohols and phenols (very dilute solution or gas phase) appears as a sharp peak at 3600–3650 cm−1.
However, the extent of hydrogen bonding influences the observed stretching frequency and band broadening. Intermolecular or intramolecular...
1.7K
Introduction to Chemical Bonds01:01

Introduction to Chemical Bonds

10.8K
Chemical Bonds
The electrons of the outermost energy level determine the energetic stability of the atom and its tendency to form chemical bonds with other atoms. The innermost electron shell has a maximum capacity of two electrons, but the next two electron shells can each have a maximum of eight electrons. This is known as the octet rule, which states that, with the exception of the innermost shell, atoms are most stable energetically when they have eight electrons in their valence shell, the...
10.8K
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)01:19

2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)

1.4K
Heteronuclear single-quantum correlation spectroscopy (HSQC) is a 2D NMR technique that reveals one-bond correlations between hydrogen and a heteronucleus. The HSQC experiment is similar to the heteronuclear correlation experiment (HETCOR) but is more sensitive. In the HSQC spectrum, the proton chemical shift is plotted on the horizontal F2 axis, while the 13C chemical shift is plotted on the vertical F1 axis. The corresponding proton and 13C spectra are also shown. The HSQC contour plot does...
1.4K
Intermolecular Forces03:13

Intermolecular Forces

68.9K
Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
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Deciphering Charge Transfer and Hydrogen Bonding Characteristics from Liquid Water XAS Spectra.

Alekos Segalina1,2, Taehwan Jang1,3, Minho M Kim1

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Simulating X-ray absorption spectroscopy (XAS) spectra of water reveals that the hydrogen-bond (HB) network significantly influences charge-transfer (CT) properties. Accurate HB structure sampling is crucial for interpreting water

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Area of Science:

  • Condensed-phase physics
  • Computational chemistry
  • Spectroscopy

Background:

  • X-ray absorption spectroscopy (XAS) reveals molecular and electronic structures in condensed systems.
  • The XAS spectrum of liquid water encodes complex structural and electronic information.
  • Decoding structure-electronic property relationships in water is essential.

Purpose of the Study:

  • To simulate X-ray absorption spectra (XAS) of bulk water.
  • To decode the structure-electronic property relationships in water.
  • To identify reliable methods for predicting water's XAS spectra.

Main Methods:

  • Combined advanced molecular dynamics (MD) simulations with multiconfigurational wave function methods.
  • Employed three MD approaches: *ab initio* MD (AIMD), RexPoN, and MB-pol.
  • Sampled local solvation environments and hydrogen-bond (HB) networks to predict XAS spectra.

Main Results:

  • Identified the most reliable MD method for predicting local water structure through theory-experiment comparisons.
  • Revealed a strong correlation between charge-transfer (CT) character and the hydrogen-bond (HB) network.
  • Demonstrated that HB structure significantly influences CT extent and excitation energy.

Conclusions:

  • Purely local excitation models are insufficient for interpreting bulk water XAS spectra.
  • Accurate HB structure sampling and high-level wave function theory are essential for reliable spectral interpretation.
  • The study provides new insights into water's electronic structure and molecular organization.