Build a molecule ("Hückel" tools, blue left area)- HuLiS is like any other simple Hückel programs with quite a few additionnal features as :
- - Developped chemical formulae drawing,
- - Relevant orbitals drawing,
- - Adjustable numbering of the atoms,
- - Adjustable parameters for each bond & atom.*
- Orbitals are drawn by clicks on the energetic levels.
- The results button gives access formatted results.
* These can be useful for reparametrization (new atoms, Möebius). Build resonance structures ("Lewis" tools, orange area).- HuLiS contains an automatic Lewis structures' generator, in a single click (no more than a +/- charge).
- In the expert mode the user can create specific singlet spin coupling.
- HuLiS will give the weight of each of your structures.
- You can use the slider on the right to select the N lowest structures.
- The standalone version, reads/writes gaussian.com files (including NBO-NRT strings).
The program is based on these following references.Thanks for citing them: - Hückel-Lewis-Projection Method: A “Weights Watcher” for Mesomeric Structures:Y. Carissan, D. Hagebaum-Reignier, N. Goudard, S. HumbelJ. Phys. Chem. A.2008, 112, 13256–13262
- Y. Carissan, D. Hagebaum-Reignier, N. Goudard, S. Humbel, “HuLiS Program: Lewis embedded in Hückel Theory,” can be found athttp://www.hulis.free.fr,2008.
- Y. Carissan, D. Hagebaum-Reignier, N. Goudard, S. Humbel, "Weight Watchers électronique : calculez votre poids de formes résonantes”(in french) the editor version can be found on HAL.
ACS format:
- Carissan, Y.; Hagebaum-Reignier, D.; Goudard, N.; Humbel, S.J. Phys. Chem. A.2008,112 (50), 13256–13262.
- Carissan, Y.; Hagebaum-Reignier, D.; Goudard, N.; Humbel, S. HuLiS Program: Lewis embedded in Hückel Theory http://www.hulis.free.fr.
- Carissan, Y.; Hagebaum-Reignier, D.; Goudard, N.; Humbel, S.L’Actualité Chimique2016,406, 36-40.
They cite HuLiS : (let us know by sending to Stephane an email if your work does not appear correctly here)- Coupled cluster theory on modern heterogeneous supercomputersFront. Chem., 14 June 2023 byDmytro Bykov et al withJ. Olsen
- Understanding the Electronic Structure of Magnetic Trinuclear Complexes ... CEJ (2023) e202302256 byT. Mallah and N. Guihéry
- A reliable and efficient resonance theory based on analysis of DFT wave functions PCCP (2021) 3 2331-2348 byY. Wang
- Hückel Molecular Orbital Analysis for Stability and Instability of Stacked Aromatic and Stacked Antiaromatic Systems J. Org. Chem. (2023) byY. Tsuji, K. Okazawa, K. Yoshizawa
- Aromaticity of Aza Aromatic Molecules: Prediction from Hückel theory with Modified ParametersQuim. Nova, Vol. 46, No. ??, ??-10 byI. Sutjahja
- Customising excitation properties of PAH by rational positional heteroatom doping: the peri-xanthenoxanthene (PXX) case (Chem. Sci., 2022,13, 6335-6347) byD. Bonifazi
- Analysis of Biphenylene and Benzo{3,4}cyclobuta{1,2-c} thiophene Molecular Orbital Structure using the Hückel Method (Rev. Chim., 72(3), 2021, 198-209) byY. Anggraini
- Thiazolo[5,4‐ f ]quinoxalines, Oxazolo[5,4‐ f ]quinoxalines and Pyrazino[ b,e ]isatins: Synthesis from 6‐Aminoquinoxalines and Properties ( Eur. J. Org. Chem. 2021, 2021, 2756 )by profF. Mongin et al, Université de Rennes 1: Rennes, Bretagne, France
- From Infection Clusters to Metal Clusters: Significance of the Lowest Occupied Molecular Orbital (LOMO) ( ACS Omega 2021, 6, 2, 1339–1351 )by profY. Tsuji et al, Institute for Materials Chemistry and Engineering and IRCCS, Kyushu University, Nishi-ku, Fukuoka 819-0395, Japan
- Understanding Single-Molecule Parallel Circuits on the Basis of Frontier Orbital Theory ( J. Phys. Chem. C 2020, 124, 5, 3322–3331)by prof K. Yoshizawa et al Institute for Materials Chemistry and Engineering and IRCCS, Kyushu University, Nishi-ku, Fukuoka 819-0395, Japan
- "Resonance Theory Reboot " (ACS JACS2019)byEric D. Glendening,Clark R. Landis andFrank Weinhold (Indiana State University and University of Wisconsin - Madison)
- "Pyridine vs N-Hydrogenated Pyridine Moieties ... " (ACS Omega2018)byDr Chih-Kai Lin et al (National Taiwan University)
- "... chromophores: a bottom-up Hückel picture of the excited states of photoactive proteins" (CPPC2017) byProf. J. Verlet et al (Durham University)
- Transition-Metal-Free CO-Releasing BODIPY Derivatives ... (J. Am. Chem. Soc.2016, 138, 126) byProf. P. Klán et al (Masaryk University)
- Thermodynamic properties of alkyl 1H-indole carboxylate derivatives ..." (J. Chem. Thermodyn.2016, 97, 70) byProf. Maria D.M.C. Ribeiro da Silva et al. (University of Porto)
- several papers like this one, "Unpaired Electrons, Spin Polarization, and Bond Orders in Radicals ..." (Int. J. Quant. Chem.2014, 114, 696) byProf. P. Karafiloglou et al (Thessaloniki University)
- Carbo-aromaticity.. (Chem. Soc. Rev.2015, 44, 6535) and in ... the ultimate aromatization process" (Tetrahedron2014, 70, 4957) byProf. R. Chauvin et al (Toulouse University)
- Correlation between Fourier series expansion and Huckel orbital theory (J. Math. Chem. Soc.2013, 51, 503) byProf. Ying Liu et al (Shenyang Normal University)
- ...
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