Supplementary information for: "Triplet state (anti)aromaticity of some monoheterocyclic analogues of benzene, naphthalene and anthracene"

Baranac-Stojanović, Marija; Stojanović, Milovan; Aleksić, Jovana

2021

d1nj00207d1.pdf (7.171Mb)

Authors

Baranac-Stojanović, Marija

Stojanović, Milovan

Aleksić, Jovana

Dataset (Published version)

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Abstract

Figure S1. Correlation of B3LYP and PBE0, CAM-B3LYP, M062X and MP2 bond lengths for all monocycles studied. Figure S2. Correlations between aromaticity indices calculated for monocycles. Tables S1-S4. Comparison of aromaticity indices calculated with different methods. Figures S3-S28. ACID plots of studied compounds. S4 Absolute energies and x, y, z coordinates of optimized structures. S18

Keywords:

benzene / naphthalene / anthracene / Aromaticity / Aromatization / Vehicles / Silicon compounds / Spin delocalizations / Singlet-triplet energy gap / Spin density distributions / Density functional theory / Energy gap / Naphthalene / Silicon compounds / Antiaromaticity

Source:
New Journal of Chemistry, 2021

Publisher:

Royal Society of Chemistry

Funding / projects:

Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200168 (University of Belgrade, Faculty of Chemistry) (RS-200168)

Note:

Supplementary information for: Baranac-Stojanović, M., Stojanović, M.,& Aleksić, J. (2021). Triplet state (anti)aromaticity of some monoheterocyclic analogues of benzene, naphthalene and anthracene. New Journal of Chemistry, Royal Society of Chemistry., 45(11), 5060-5074. https://doi.org/10.1039/d1nj00207d
Published version of the article: https://cer.ihtm.bg.ac.rs/handle/123456789/4483

TY  - DATA
AU  - Baranac-Stojanović, Marija
AU  - Stojanović, Milovan
AU  - Aleksić, Jovana
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4484
AB  - Figure S1. Correlation of B3LYP and PBE0, CAM-B3LYP, M062X and MP2 bond lengths for all monocycles studied. Figure S2. Correlations between aromaticity indices calculated for monocycles. Tables S1-S4. Comparison of aromaticity indices calculated with different methods. Figures S3-S28. ACID plots of studied compounds. S4 Absolute energies and x, y, z coordinates of optimized structures. S18
PB  - Royal Society  of Chemistry
T2  - New Journal of Chemistry
T1  - Supplementary information for: "Triplet state (anti)aromaticity of some monoheterocyclic analogues of benzene, naphthalene and anthracene"
UR  - https://hdl.handle.net/21.15107/rcub_cer_4484
ER  -

@misc{
author = "Baranac-Stojanović, Marija and Stojanović, Milovan and Aleksić, Jovana",
year = "2021",
abstract = "Figure S1. Correlation of B3LYP and PBE0, CAM-B3LYP, M062X and MP2 bond lengths for all monocycles studied. Figure S2. Correlations between aromaticity indices calculated for monocycles. Tables S1-S4. Comparison of aromaticity indices calculated with different methods. Figures S3-S28. ACID plots of studied compounds. S4 Absolute energies and x, y, z coordinates of optimized structures. S18",
publisher = "Royal Society  of Chemistry",
journal = "New Journal of Chemistry",
title = "Supplementary information for: "Triplet state (anti)aromaticity of some monoheterocyclic analogues of benzene, naphthalene and anthracene"",
url = "https://hdl.handle.net/21.15107/rcub_cer_4484"
}

Baranac-Stojanović, M., Stojanović, M.,& Aleksić, J.. (2021). Supplementary information for: "Triplet state (anti)aromaticity of some monoheterocyclic analogues of benzene, naphthalene and anthracene". in New Journal of Chemistry
Royal Society  of Chemistry..
https://hdl.handle.net/21.15107/rcub_cer_4484

Baranac-Stojanović M, Stojanović M, Aleksić J. Supplementary information for: "Triplet state (anti)aromaticity of some monoheterocyclic analogues of benzene, naphthalene and anthracene". in New Journal of Chemistry. 2021;.
https://hdl.handle.net/21.15107/rcub_cer_4484 .

Baranac-Stojanović, Marija, Stojanović, Milovan, Aleksić, Jovana, "Supplementary information for: "Triplet state (anti)aromaticity of some monoheterocyclic analogues of benzene, naphthalene and anthracene"" in New Journal of Chemistry (2021),
https://hdl.handle.net/21.15107/rcub_cer_4484 .