Supporting information for: "Analysis of Stability and (Anti)aromaticity of BN-Dibenzo[a,e]pentalenes"

Stojanović, Milovan; Baranac-Stojanović, Marija

2018

si2386-ejoc201801047-sup-0001-supmat.pdf (682.3Kb)

Authors

Stojanović, Milovan

Baranac-Stojanović, Marija

Dataset (Published version)

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Abstract

Table S1. Experimental and calculated bond lengths and bond angles for 1,4 isomer of BN-dibenzopentalene; Table S2. Spin densities in diradical state of 1,3 isomer of BN-dibenzopentalene obtained by Hirshfeld population analysis; Figure S1. Relative energies of six isomeric BN-dibenzopentalenes, BN-butadienes and BN-pentalenes; Figure S2. NICS-XY scans. Section S1: Comparison of (anti)aromaticity of various isomers of BN-dibenzopentalenes. Absolute energies and X, Y, Z coordinates of optimized structures.

Keywords:

Boron / Density functional calculations / Electronic structure / Fused-ring systems / Nitrogen

Source:
European Journal of Organic Chemistry, 2018

Publisher:

Wiley

Funding / projects:

Experimental and theoretical study of reactivity and biological activity of stereodefined thiazolidines and their synthetic analogues (RS-172020)

Note:

This is supplementary material for: Stojanović, M.,& Baranac-Stojanović, M. (2018). Analysis of Stability and (Anti)aromaticity of BN-Dibenzoa,epentalenes. European Journal of Organic Chemistry, Wiley 2018(45), 6230-6240. [https://doi.org/10.1002/ejoc.201801047]
The published version of the article: https://cer.ihtm.bg.ac.rs/handle/123456789/2386

TY  - DATA
AU  - Stojanović, Milovan
AU  - Baranac-Stojanović, Marija
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4477
AB  - Table S1. Experimental and calculated bond lengths and bond angles for 1,4 isomer of BN-dibenzopentalene; Table S2. Spin densities in diradical state of 1,3 isomer of BN-dibenzopentalene obtained by Hirshfeld population analysis; Figure S1. Relative energies of six isomeric BN-dibenzopentalenes, BN-butadienes and BN-pentalenes; Figure S2. NICS-XY scans. Section S1: Comparison of (anti)aromaticity of various isomers of BN-dibenzopentalenes. Absolute energies and X, Y, Z coordinates of optimized structures.
PB  - Wiley
T2  - European Journal of Organic Chemistry
T1  - Supporting information for: "Analysis of Stability and (Anti)aromaticity of BN-Dibenzo[a,e]pentalenes"
UR  - https://hdl.handle.net/21.15107/rcub_cer_4477
ER  -

@misc{
author = "Stojanović, Milovan and Baranac-Stojanović, Marija",
year = "2018",
abstract = "Table S1. Experimental and calculated bond lengths and bond angles for 1,4 isomer of BN-dibenzopentalene; Table S2. Spin densities in diradical state of 1,3 isomer of BN-dibenzopentalene obtained by Hirshfeld population analysis; Figure S1. Relative energies of six isomeric BN-dibenzopentalenes, BN-butadienes and BN-pentalenes; Figure S2. NICS-XY scans. Section S1: Comparison of (anti)aromaticity of various isomers of BN-dibenzopentalenes. Absolute energies and X, Y, Z coordinates of optimized structures.",
publisher = "Wiley",
journal = "European Journal of Organic Chemistry",
title = "Supporting information for: "Analysis of Stability and (Anti)aromaticity of BN-Dibenzo[a,e]pentalenes"",
url = "https://hdl.handle.net/21.15107/rcub_cer_4477"
}

Stojanović, M.,& Baranac-Stojanović, M.. (2018). Supporting information for: "Analysis of Stability and (Anti)aromaticity of BN-Dibenzo[a,e]pentalenes". in European Journal of Organic Chemistry
Wiley..
https://hdl.handle.net/21.15107/rcub_cer_4477

Stojanović M, Baranac-Stojanović M. Supporting information for: "Analysis of Stability and (Anti)aromaticity of BN-Dibenzo[a,e]pentalenes". in European Journal of Organic Chemistry. 2018;.
https://hdl.handle.net/21.15107/rcub_cer_4477 .

Stojanović, Milovan, Baranac-Stojanović, Marija, "Supporting information for: "Analysis of Stability and (Anti)aromaticity of BN-Dibenzo[a,e]pentalenes"" in European Journal of Organic Chemistry (2018),
https://hdl.handle.net/21.15107/rcub_cer_4477 .