The local aromaticity of benzenoid rings is examined by means of the Polansky index (P) and generalized population analysis (GPA). The results are found to agree very well with recently published circuit-condensed ring currents and magnetic-energetic aromaticity indices, but no correlation is found with nucleus independent chemical shifts (NICS). This is usually seen as a manifestation of the more general multidimensional nature of aromaticity. This paper examines the sources for the observed correlations, showing that some indices give conflicting results because they inherently reflect different phenomena.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1002/chem.200600541 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Analysis of the Distribution Pattern and Prophage Types in Asiaticus 'Cuimi' Kumquat.
Plants (Basel)
December 2024
National-Local Joint Engineering Laboratory of Citrus Breeding, Cultivation/Horticulture Research Institute, Sichuan Academy of Agricultural Sciences, Chengdu 610066, China.
The 'Cuimi' kumquat is a unique citrus cultivar known for its thin, crisp pulp and sweet, aromatic flavor. In addition to its use in fresh consumption and processing, this variety exhibits certain medicinal properties. This study aims to investigate the genetic diversity of the Huanglongbing (HLB) bacterium across different tissues of the 'Cuimi' kumquat, offering a theoretical basis for understanding the HLB epidemic in Dechang County, Sichuan.
View Article and Find Full Text PDFFragPT2: Multifragment Wave Function Embedding with Perturbative Interactions.
J Chem Theory Comput
January 2025
Instituut-Lorentz, Universiteit Leiden, Leiden 2300RA, The Netherlands.
Embedding techniques allow the efficient description of correlations within localized fragments of large molecular systems while accounting for their environment at a lower level of theory. We introduce FragPT2: a novel embedding framework that addresses multiple interacting active fragments. Fragments are assigned separate active spaces, constructed by localizing canonical molecular orbitals.
View Article and Find Full Text PDFMagnetic optimizing surface-enhanced Raman scattering (SERS) strategy of detection and in-situ monitoring of photodegradation of Benzo[a]pyrene in water.
Anal Chim Acta
January 2025
The Education Ministry Key Laboratory of Resource Chemistry, Joint International Research Laboratory of Resource Chemistry, Ministry of Education, Shanghai Key Laboratory of Rare Earth Functional Materials, Shanghai Municipal Education Committee Key Laboratory of Molecular Imaging Probes and Sensors, Shanghai Frontiers Science Center of Biomimetic Catalysis and College of chemistry and materials science, School of Environmental and Geographical Sciences. Shanghai Normal University, Shanghai, 200234, People's Republic of China. Electronic address:
Background: Polycyclic aromatic hydrocarbons (PAHs) are one of the most dangerous persistent organic pollutants in the environment. Due to the discharge of chemical plants and domestic water, the existence of PAHs in sea water and lake water is harmful to human health. A method for rapid detection and removal of PAHs in water needs to be developed.
View Article and Find Full Text PDFDoubly Linked Azulene Dimer: A Novel Non-benzenoid Isomer of Perylene.
Chemistry
January 2025
Yamaguchi University, Department of Chemistry, 753-8512, Yamaguchi, JAPAN.
We report herein the synthesis of an unprecedented isomer of perylene, dicyclohepta[cd,fg]-as-indacene bearing two phenyl groups (1-Ph) by the nickel-mediated intramolecular homocoupling of a 4,4'-biazulene derivative (2). The X-ray crystallographic analysis and theoretical calculations revealed that 1-Ph adopts a unique helically twisted geometry although the local aromaticity of azulene moieties was preserved. The double covalent linkage of the two azulene skeletons imparts significant orbital interaction, which affords near-infrared (NIR) absorption (up to 1720 nm) and remarkable redox behaviors despite its closed-shell electronic structure.
View Article and Find Full Text PDFπ-π stacking interactions in tryptophan-lumiflavin-tyrosine: a structural model for riboflavin insertion into riboflavin-binding protein.
J Mol Model
January 2025
Department of Natural Sciences, University of Michigan-Dearborn, Dearborn, MI, 48128, USA.
Context: Riboflavin (RF), also known as B2 vitamin, is the precursor to flavin mononucleotide (FMN) and flavin adenine dinucleotide (FAD), two co-enzymes involved in many electron transport processes. Interactions of the isoalloxazine ring, common to all three compounds, are of great interest due to their biological function in flavoproteins and relevance in the transport by the carrier protein leading to development of drug delivery strategies and non-invasive diagnostics techniques. Based on protein crystallographic data, a computational investigation of the interactions in the complexes between lumiflavin, a model compound, and aromatic amino acids, tyrosine and tryptophan, was pursued with the goal of characterizing noncovalent interactions.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!