AI Article Synopsis
- The study investigates the conformational and vibrational properties of 2-(2-hydroxyphenyl)benzothiazole using DFT calculations at the B3LYP/6-311++G(
- ) level.
- Detailed vibrational assignments were made based on potential energy distributions, comparing molecular geometries, atomic charges, and vibrational fundamentals across four conformers of the molecule.
- Optimized geometric parameters align well with experimental X-ray data, and calculations were also performed for atomic charges and the HOMO-LUMO energy gap for HBT and its conformers.
Article Abstract
The conformational and IR and Raman spectral studies of 2-(2-hydroxyphenyl)benzothiazole have been carried out by using the DFT method at the B3LYP/6-311++G(**) level. The detailed vibrational assignments have been done on the basis of calculated potential energy distributions. Comparative studies of molecular geometries, atomic charges and vibrational fundamentals of all the conformers have been made. There are four possible conformers for this molecule. The optimized geometrical parameters obtained by B3LYP/6-311++G(**) method showed good agreement with the experimental X-ray data. The atomic polar tensor (APT) charges, Mulliken atomic charges, natural bond orbital (NBO) analysis and HOMO-LUMO energy gap of HBT and its conformers were also computed.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1016/j.saa.2014.02.091 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Fractional Spinon Quasiparticles in Open-Shell Triangulene Spin-1/2 Chains.
J Am Chem Soc
January 2025
Tsung-Dao Lee Institute, Shanghai Jiao Tong University, Shanghai 201210, China.
The emergence of spinon quasiparticles, which carry spin but lack charge, is a hallmark of collective quantum phenomena in low-dimensional quantum spin systems. While the existence of spinons has been demonstrated through scattering spectroscopy in ensemble samples, real-space imaging of these quasiparticles within individual spin chains has remained elusive. In this study, we construct individual Heisenberg antiferromagnetic spin-1/2 chains using open-shell [2]triangulene molecules as building blocks.
View Article and Find Full Text PDFLow Pt Loading on Wolframite-Type NiWO to Excel the Electrocatalytic Water Splitting and Ammonia Oxidation Reaction.
ACS Appl Mater Interfaces
January 2025
Department of Chemistry, Indian Institute of Technology Delhi, Hauz Khas, New Delhi 110016, India.
Hydrogen production via water-splitting or ammonia electrolysis using transition metal-based electrodes is one of the most cost-effective approaches. Herein, ca. 1-4% of Pt atoms are stuffed into a wolframite-type NiWO lattice to improve the electrocatalytic efficiency.
View Article and Find Full Text PDFCyclo-N : a Novel 5/6 Fused Polynitrogen Anion for High Energy Density Materials.
Adv Sci (Weinh)
January 2025
School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing, Jiangsu, 210094, China.
After cyclo-pentazolate anion, a 5/6 fused structure of N is constructed, and four novel nitrogen-rich ionic compounds are assembled on its basis. The results of the quantum calculations revealed an uneven distribution of electrons on cyclo-N , with significant charge density near the N5/N9 atoms and an ADCH charge of -0.425.
View Article and Find Full Text PDFAccurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. Part III: partitioning into torsional groups.
Acta Crystallogr B Struct Sci Cryst Eng Mater
February 2025
Department of Chemical Engineering, Sargent Centre for Process Systems Engineering, Institute for Molecular Science and Engineering, Imperial College London, London SW7 2AZ, United Kingdom.
We present an approach to reduce this computational cost substantially, based on the partitioning of the molecule into geometrically separated torsional groups, with the dependence of the intramolecular energy and atomic point charges and dependent degrees of freedom on molecular conformation being computed as a linear combination of the contributions of these groups. This can lead to large savings in computational cost without a significant impact on accuracy, as demonstrated in the cases of N-acetyl-para-aminophenol (paracetamol) and methyl 4-hydroxybenzoate (methyl paraben). The approach is also applied successfully to two larger molecules, benzyl [4-(4-methyl-5-[(4-methylphenyl)sulfonyl]-1,3-thiazol-2-yl)phenyl]carbamate (molecule XX from the fifth CSP blind test) and (2S)-2-[4-(3-fluorobenzyloxy)benzylamino]propionamide (safinamide), for which we conduct the first reported CSP study.
View Article and Find Full Text PDFSabatier Principle Inspired Bifunctional Alloy Interface for Stable and High-Depth Discharging Zinc Metal Anodes.
Angew Chem Int Ed Engl
January 2025
PolyU: The Hong Kong Polytechnic University, Department of Industrial and Systems Engineering, CHINA.
Achieving stable Zn anodes is essential for advancing high-performance Zn metal batteries. Here, we propose a Sabatier principle inspired bifunctional transition-metal (TM) interface to enable homogeneous Zn dissolution during discharging and dendrite-free Zn deposition during charging. Among various TM-coated Zn (TM@Zn) electrodes, Cu@Zn exhibits the highest reversibility and structural stability, attributed to the optimal interaction between Cu and Zn.
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!