Work

A Computational Study of the NMR Chemical Shifts of Polynitropyrazoles

Year: 2025

Type: article

Abstract: ABSTRACT The 1 H, 13 C, 15 N, and 17 O chemical shifts of 91 nitro‐1 H ‐pyrazoles, as well as 1‐amino‐1 H ‐pyrazole, were calculated using the Gauge‐Invariant Atomic Orbital/Becke Three‐parameter Lee–Yang–Parr [GIAO/B3LYP/6‐311++G(d,p)] method. The majority of these compounds are polynitropyrazoles, including substituents such as N ‐nitro, C‐nitro, and N ‐trinitromethyl groups. The calculated chemical shifts were compared with available experimental data using an empirical equation that relates absolute shieldings to chemical shifts. However, a new equation was required to accurately account for the oxygen atoms in the nitro groups. Additionally, some conformational studies were performed to better understand the chemical shifts, particularly those of the OH and NO 2 substituents at position 1. Different statistical methods were used to analyze the calculated 15 N chemical shifts.

Source: Magnetic Resonance in Chemistry

DOI: 10.1002/mrc.70051

Authors: Arturo Alcorta, Rosa M. Claramunt, José Elguero, Ibon Alkorta

Institutions: Universidad Autónoma de Madrid, Universidad Nacional de Educación a Distancia, Consejo Superior de Investigaciones Científicas, Instituto de Química Médica

Language: English

Topic: Advanced NMR Techniques and Applications

Subfield: Spectroscopy

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,440

Funders: Ministerio de Ciencia, Innovación y Universidades, Universidad Nacional de Educación a Distancia