A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine-Reference-Cited by-同舟云学术

A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine

Published:2019-02-19 Issue:10 Volume:123 Page:2049-2057
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Scott Thais¹²^ORCID,Nieman Reed³^ORCID,Luxon Adam¹^ORCID,Zhang Boyi¹^ORCID,Lischka Hans³⁴^ORCID,Gagliardi Laura²^ORCID,Parish Carol A.¹^ORCID

Affiliation:

1. Department of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond Virginia 23713, United States

2. Department of Chemistry, Chemical Theory Center and the Minnesota Supercomputing Institute, The University of Minnesota, Minneapolis, Minnesota 55455, United States

3. Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, United States

4. School of Pharmaceutical Sciences and Technology, Tianjin University, Tianjin, 300072 P.R. China

Funder

Arnold and Mabel Beckman Foundation

Basic Energy Sciences

Division of Chemistry

American Chemical Society Petroleum Research Fund

National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.8b12440

Reference50 articles.

1. Dynemicin A, a novel antibiotic with the anthraquinone and 1,5-diyn-3-ene subunit.

2. Esperamicins, a novel class of potent antitumor antibiotics. 3. Structures of esperamicins A1, A2, and A1b

3. Calicheamicin γ 1 I : an Antitumor Antibiotic That Cleaves Double-Stranded DNA Site Specifically

4. Diradicals

5. Towards the Synthesis of Azoacetylenes

Cited by 10 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Multireference Averaged Quadratic Coupled Cluster (MR-AQCC) Study of the Geometries and Energies for ortho-, meta- and para-Benzyne;The Journal of Physical Chemistry A;2024-09-06

2. Nucleophilic Aromatic Substitution;Organic Reaction Mechanisms Series;2023-01-20

3. Photochemistry of 3,6-Didehydropyridazine Biradical─An Untraceable Para Benzyne Analogue;The Journal of Physical Chemistry A;2022-01-20

4. Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states;The Journal of Chemical Physics;2021-02-21

5. Twenty years of exceptional success: The molecular education and research consortium in undergraduate computational chemistry ( MERCURY );International Journal of Quantum Chemistry;2020-06