Computational Prediction of 1H and 13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry
Quantum mechanical calculations of magnetic behavior in molecules are present in the
literature dating at least as far back as London's treatment of diamagnetic anisotropy in …
literature dating at least as far back as London's treatment of diamagnetic anisotropy in …
Structural characterisation of natural products by means of quantum chemical calculations of NMR parameters: New insights
In the early 2000s, the first articles regarding the calculation of NMR parameters for natural
products appeared in the literature. Since then, modelling 1H and 13C chemical shifts and …
products appeared in the literature. Since then, modelling 1H and 13C chemical shifts and …
Formation of larger molecular weight disinfection byproducts from acetaminophen in chlorine disinfection
Acetaminophen is widely used to treat mild to moderate pain and to reduce fever. Under the
worldwide COVID-19 pandemic, this over-the-counter pain reliever and fever reducer has …
worldwide COVID-19 pandemic, this over-the-counter pain reliever and fever reducer has …
Fluorene-based fluorometric and colorimetric conjugated polymers for sensitive detection of 2, 4, 6-trinitrophenol explosive in aqueous medium
Nitroaromatic explosives are a class of compounds that are responsible for various health
hazards and terrorist outrages. Among these, sensitive detection of 2, 4, 6-trinitrophenol …
hazards and terrorist outrages. Among these, sensitive detection of 2, 4, 6-trinitrophenol …
Fluorescein based fluorescent and colorimetric sensors for sensitive detection of TNP explosive in aqueous medium: Application of logic gate
Abstract Rapid detection of 2, 4, 6-trinitrophenol (TNP) in real samples has recently attained
considerable attention from the perspective of national security, human health, and …
considerable attention from the perspective of national security, human health, and …
General Protocol for the Accurate Prediction of Molecular 13C/1H NMR Chemical Shifts via Machine Learning Augmented DFT
An accurate prediction of NMR chemical shifts at affordable computational cost is very
important for different types of structural assignments in experimental studies. Density …
important for different types of structural assignments in experimental studies. Density …
A Multi-standard Approach for GIAO 13C NMR Calculations
The influence of the reference standard employed in the calculation of 13C NMR chemical
shifts was investigated over a large variety of known organic compounds, using different …
shifts was investigated over a large variety of known organic compounds, using different …
Synthesis of AIEE active triazine based new fluorescent and colorimetric probes: A reversible mechanochromism and sequential detection of picric acid and …
Two new triazine based multifunctional fluorescent probes T1 and T2 were synthesized that
displayed excellent aggregation induced emission enhancement (AIEE) and reversible …
displayed excellent aggregation induced emission enhancement (AIEE) and reversible …
GIAO 13C NMR Calculation with Sorted Training Sets Improves Accuracy and Reliability for Structural Assignation
J Li, JK Liu, WX Wang - The Journal of Organic Chemistry, 2020 - ACS Publications
GIAO 13C NMR calculation plays important roles in structural assignment for small organic
molecules. Especially, higher accuracy and confidence are required for the structural …
molecules. Especially, higher accuracy and confidence are required for the structural …
A review on combination of ab initio molecular dynamics and nmr parameters calculations
AH Mazurek, Ł Szeleszczuk, DM Pisklak - International Journal of …, 2021 - mdpi.com
This review focuses on a combination of ab initio molecular dynamics (aiMD) and NMR
parameters calculations using quantum mechanical methods. The advantages of such an …
parameters calculations using quantum mechanical methods. The advantages of such an …