The necessity of periodic boundary conditions for the accurate calculation of crystalline terahertz spectra

PA Banks, L Burgess, MT Ruggiero - Physical Chemistry Chemical …, 2021 - pubs.rsc.org
Terahertz vibrational spectroscopy has emerged as a powerful spectroscopic technique,
providing valuable information regarding long-range interactions–and associated collective …

Microwave Spectrum of Two‐Top Molecule: 2‐Acetyl‐3‐Methylthiophene

C Dindić, HVL Nguyen - ChemPhysChem, 2021 - Wiley Online Library
The microwave spectrum of 2‐acetyl‐3‐methylthiophene (2A3MT) was recorded in the
frequency range from 2 to 26.5 GHz using a molecular jet Fourier transform microwave …

A novel electrochemical sensing of 8-hydroxy-5-nitro-quinoline moiety using graphene-oxide fabricated glassy carbon electrode

V Jakhar, KK Jhankal, DK Sharma - Analytical Chemistry Letters, 2019 - Taylor & Francis
In this work, graphene-oxide nanofilm modified glassy carbon electrode (GO@ GCE) as a
highly sensitive electrochemical sensor was developed and used as electrocatalyst for the …

Electron-withdrawing effects on the molecular structure of 2-and 3-nitrobenzonitrile revealed by broadband rotational spectroscopy and their comparison with 4 …

JB Graneek, WC Bailey, M Schnell - Physical Chemistry Chemical …, 2018 - pubs.rsc.org
The rotational spectra of 2-and 3-nitrobenzonitrile were recorded via chirped-pulse Fourier
transform microwave spectroscopy in the frequency range of 2–8 GHz. These molecules …

Comprehensive Study of Equilibrium Structure of Trans-Azobenzene: Gas Electron Diffraction and Quantum Chemical Calculations

AE Pogonin, IY Kurochkin, AV Eroshin, MN Zavalishin… - Physchem, 2024 - mdpi.com
The geometrical re parameters of trans-azobenzene (E-AB) free molecule were refined by
gas electron diffraction (GED) method using available experimental data obtained …

[图书][B] Equilibrium Structure of Free Molecules: Theory, Experiment, and Data Analysis

N Vogt, J Demaison - 2023 - books.google.com
The properties of chemical, pharmaceutical, and biological compounds depend mainly on
their molecular structure, whose determination is of fundamental interest. This book …

Database with Equilibrium Structures of Free Molecules

N Vogt, J Demaison - Equilibrium Structure of Free Molecules: Theory …, 2023 - Springer
Equilibrium structures of free molecules determined by experimental methods and published
after 2017 are systematized. The presentation of structural datasets is similar to that in the …

Spectroscopic and DFT investigations of 8-hydroxy quinoline-5-sulfonic acid-5-chloro-8-hydroxyquinoline cocrystal

B Sureshkumar, YS Mary, YS Mary, S Suma - Chemical Papers, 2021 - Springer
In this study, solvent-assisted co-grinding method is used to form the cocrystal of 8-hydroxy
quinoline-5-sulfonic acid (HQS) and 5-chloro-8-hydroxyquinoline (CHQ). In order to …

Microwave spectroscopic and quantum chemical investigations on aromatic five-membered heterocycles with a carbonyl substituent

C Dindic, HVL Nguyen, A Lüchow - 2022 - publications.rwth-aachen.de
In dieser Dissertation wurde eine Kombination aus Molekularstrahl-Fouriertransform-
Mikrowellenspektroskopie und quantenchemischen Rechnungen eingesetzt, um die …

The effect of a double n(O) → π(C = O) intramolecular interaction on the stability of 3-nitrophthalic acid: When the weaks beat an intramolecular hydrogen bond

L Monterrosas-Perez, J Sandoval-Lira… - Structural Chemistry, 2020 - Springer
It is not frequent that weak non-covalent interactions counteract moderate hydrogen bonds.
And it is also very uncommon to observe two concurrent n→ π∗ interactions, much less …