Exhaustive exploration of the conformational landscape of mono- and disubstituted five-membered rings by DFT and MP2 calculations-Reference-Cited by-同舟云学术

Exhaustive exploration of the conformational landscape of mono- and disubstituted five-membered rings by DFT and MP2 calculations

Published:2019 Issue:42 Volume:9 Page:24134-24145
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Stortz Carlos A.¹²³⁴⁵^ORCID,Sarotti Ariel M.⁶⁷⁸⁹¹⁰^ORCID

Affiliation:

1. Universidad de Buenos Aires

2. Facultad de Ciencias Exactas

3. Departamento de Química Orgánica

4. Centro de Investigaciones en Hidratos de Carbono (CIHIDECAR)

5. 1428 Buenos Aires

6. Instituto de Química Rosario (CONICET)

7. Facultad de Ciencias Bioquímicas y Farmacéuticas

8. Universidad Nacional de Rosario

9. Rosario 2000

10. Argentina

Abstract

The conformational landscape of 22 different non, mono-, and disubstituted compounds with a five-membered ring was thoroughly explored by ab initio (MP2) and DFT (B3LYP and M06-2X) methods with the 6-311+G** basis set.

Funder

Agencia Nacional de Promoción Científica y Tecnológica

Consejo Nacional de Investigaciones Científicas y Técnicas

Universidad Nacional de Rosario

Universidad de Buenos Aires

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2019/RA/C9RA03524A

Reference55 articles.

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3. The Thermodynamic Properties and Molecular Structure of Cyclohexane, Methylcyclohexane, Ethylcyclohexane and the Seven Dimethylcyclohexanes1

4. The conformation of the steroid nucleus

5. Conformational pathways of simple six-membered rings

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