On the NICS limitations to predict local and global current pathways in polycyclic systems-Reference-Cited by-同舟云学术

On the NICS limitations to predict local and global current pathways in polycyclic systems

Published:2021 Issue:18 Volume:45 Page:8345-8351
ISSN:1144-0546
Container-title:New Journal of Chemistry
language:en
Short-container-title:New J. Chem.

Author:

Inostroza Diego¹²³⁴⁵^ORCID,García Victor⁶⁷⁸⁹^ORCID,Yañez Osvaldo¹⁰⁵¹¹¹²¹³,Torres-Vega Juan J.¹⁴¹⁵¹⁶⁹^ORCID,Vásquez-Espinal Alejandro¹²³⁴⁵^ORCID,Pino-Rios Ricardo¹⁷¹⁸⁵¹¹^ORCID,Báez-Grez Rodrigo¹²³⁴⁵^ORCID,Tiznado William¹²³⁴⁵^ORCID

Affiliation:

1. Computational and Theoretical Chemistry Group

2. Departamento de Ciencias Químicas

3. Facultad de Ciencias Exactas

4. Universidad Andres Bello

5. Santiago

6. Departamento Académico de Fisicoquímica - Facultad de Química e Ingeniería Química

7. Universidad Nacional Mayor de San Marcos

8. Lima

9. Peru

10. Center of New Drugs for Hypertension (CENDHY)

11. Chile

12. Department of Pharmaceutical Science and Technology

13. School of Chemical and Pharmaceutical Sciences

14. Centro de Investigaciones Tecnológicas

15. Biomédicas y Medioambientales

16. Callao

17. Laboratorio de Química Teórica

18. Facultad de Química y Biología. Universidad de Santiago de Chile (USACH)

Abstract

Here, we analyze the possibility of predicting local and global current densities in a series of bicyclic hydrocarbons with 4n and 4n + 2 π-electrons from the nucleus-independent chemical shifts (NICS) computations.

Funder

Fondo Nacional de Desarrollo Científico y Tecnológico

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,General Chemistry,Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2021/NJ/D1NJ01510A

Reference64 articles.

1. Aromaticity as a Cornerstone of Heterocyclic Chemistry

2. Quantifying aromaticity with electron delocalisation measures

3. Aromaticity and Ring Currents