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Related Concept Videos

¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied first.
Resonance and Hybrid Structures02:16

Resonance and Hybrid Structures

According to the theory of resonance, if two or more Lewis structures with the same arrangement of atoms can be written for a molecule, ion, or radical, the actual distribution of electrons is an average of that shown by the various Lewis structures.
Resonance Structures and Resonance Hybrids
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N–O and N=O bonds.
IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations01:08

IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations

Identical bonds within a polyatomic group can stretch symmetrically (in-phase) or asymmetrically (out-of-phase). Similar to hydrogen bonding, these vibrations also influence the shape of the IR peak. Generally, asymmetric stretching frequencies are higher than symmetric stretching frequencies. For example, primary amines exhibit two distinct IR peaks between 3300–3500 cm−1 corresponding to the symmetric and asymmetric N-H stretching, while secondary amines exhibit a single stretching vibration...
Resonance02:52

Resonance

The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N-O and N=O bonds.
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)

When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...
IR Spectrum Peak Broadening: Hydrogen Bonding01:23

IR Spectrum Peak Broadening: Hydrogen Bonding

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 hydrogen bonding...

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Practical Aspects of Sample Preparation and Setup of 1H R1ρ Relaxation Dispersion Experiments of RNA
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Published on: July 9, 2021

Electron Attachment-Induced Shape Resonances in AT Base Pairs.

Sneha Arora1, Jishnu Narayanan1, Achintya Kumar Dutta1

  • 1Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai, Maharashtra 400076, India.

The Journal of Physical Chemistry. A
|June 17, 2026
PubMed
Summary
This summary is machine-generated.

Intermolecular interactions in adenine-thymine (AT) base pairs influence electron attachment. Stacking enhances electron delocalization, stabilizing resonances and increasing their lifetimes in DNA.

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Published on: January 25, 2020

Area of Science:

  • Quantum chemistry
  • Molecular biophysics
  • Computational physics

Background:

  • Electron attachment processes are fundamental to understanding DNA damage and repair mechanisms.
  • Shape resonances play a critical role in electron interactions with molecules, influencing chemical reactivity.
  • The adenine-thymine (AT) base pair is a fundamental unit of DNA, and its electronic properties are crucial for genetic information storage.

Purpose of the Study:

  • To investigate the impact of base pairing and π-π stacking on electron attachment-induced shape resonances in the adenine-thymine (AT) base pair.
  • To determine how intermolecular interactions modulate the characteristics of shape resonances.
  • To elucidate the role of electron delocalization in stabilizing resonance states.

Main Methods:

  • Utilizing a highly accurate DLPNO-based equation of motion coupled-cluster (DLPNO-EOMCC) approach.
  • Employing the Padé analytical continuation method for resonance position and width determination.
  • Analyzing natural orbitals to understand electron density distribution and delocalization.

Main Results:

  • Seven π*-shape resonances were identified for both linear and stacked AT geometries.
  • Low-energy resonances showed significant electron density delocalization across both adenine and thymine nucleobases.
  • Enhanced electron delocalization in the stacked AT geometry led to stabilization and increased lifetimes of resonance states.

Conclusions:

  • Base pairing and π-π stacking interactions significantly influence electron attachment-induced shape resonances in AT base pairs.
  • Intermolecular interactions, particularly stacking, enhance electron delocalization, which stabilizes resonance states and increases their lifetimes.
  • These findings underscore the importance of intermolecular forces in governing electron dynamics within DNA structures.