pseudo-Jahn-Teller Effect Research Articles

Pseudo Jahn–Teller origin tracking for symmetry breaking in halogenabenzene: How can a bird fly?

AbstractThe cyclic iodabenzene molecule (CH)5I was first introduced and characterized as planar configuration and zwitterionic valence structure by Glukhovtsev in 1991. Recently, it caused researchers' great interest due to the theoretical discovery of a stable bird‐like structure by Hoffmann et al. in 2017 which has similar electronic structure and charge distribution as well‐known Meisenheimer complex C6H. Inspired by this, we continue to tell the halogenabenzene story by revealing the origin of the bird‐like structure and understanding how the electronic behavior affects the geometrical symmetry for a molecule. By combining the Pseudo Jahn–Teller effect (PJTE) theory with the ab initio calculations for halogenabenzenes (CH)5X (X = F, Cl, Br, I) and C6H, it is illustrated that the vibronic coupling of 1A1 ground state and 1B1 excited states with C2v planar structure along the out‐of‐plane b1 distortion triggers the symmetry breaking of planar configuration to form a preferred bird‐like structure. This interpretation can be also applied to explain their different stabilization energies by analyzing numerically the energy gaps of coupled electronic states and PJTE vibronic coupling parameters. Taking use of the PJTE formulation above, we also tracked the origin of restoring to be planar for (CH)5X2+ cation, as well as their isoelectronic species (CH)5O+ and (CH)5N, and suggests an effective strategy to stabilize the planar configuration for halogenabenzenes.

Pseudo-Jahn–Teller effects in two-dimensional silicene, germanene and stanene: a crystal orbital vibronic coupling density analysis

The presence of the pseudo-Jahn–Teller (PJT) effect has been investigated in the heavier analogues of graphene, namely silicene, germanene and stanene, by applying the orbital vibronic coupling density theory. In order to do so, we have made a vis-a-vis analogy with their respective planar, honeycomb molecular cluster models, namely hexasilabenzene \((\hbox {Si}_{6}\hbox {H}_{6}\)), hexagermabenzene \((\hbox {Ge}_{6}\hbox {H}_{6}\)) and hexastannabenzene \((\hbox {Sn}_{6}\hbox {H}_{6})\). One-to-one mapping of the occupied crystal orbitals and unoccupied crystal orbitals in two-dimensional (2D) Si, Ge and Sn systems to the occupied molecular orbitals and unoccupied molecular orbitals of the corresponding molecular units are used to identify PJT-active bands and compute the crystal orbital vibronic coupling density (c-OVCD) and crystal orbital vibronic coupling constants (c-OVCCs). c-OVCD and c-OVCC show the local picture of the PJT coupling in these 2D systems. This article exemplifies the fruitfulness of deciphering the structural aspects in materials based on orbitals of their corresponding simple molecular units—a reductionist quantum chemical approach to materials.

Manipulation of planar structure of 1,2,5- and 1,3,4-triazoles and the pseudo Jahn–Teller effect in their 1-pnictogen derivatives

The planar structure of 1,2,5- and 1,3,4-triazoles were manipulated through (i) the replacement of 1-nitrogen in the ring by other nitrogen family atoms, and (ii) joining two triazoles from the 1–1 position at the rings. Calculated geometrical parameters of those manipulated triazole derivatives in both planar and puckered configurations revealed that 1-nitrogen substituted triazole structures have lost their planarity. Due to adiabatic potential energy surface cross-section and electron configurations of the puckered compounds, electron excitation from the 1A1 ground to low-lying 1B1 excited states is the reason for planar instability in the series which was formulated as the PJTE (1A1 + 1B1 + 2A1) ⊗b1 problem. Moreover, joining two triazole rings via 1–1 ring positions affected the stability of 1,2,5- and 1,3,4-triazole rings and amplify the puckering in other bicyclic tripnigole series. Due to the biological activities of triazole, manipulation of its structure may help us to discover more potent and specific triazole drugs or consequently, reduce its side effects.

Natural Bond Orbital Theory of Pseudo-Jahn-Teller Effects.

We describe a unified picture of symmetry-breaking electronic interactions that are usually described as "pseudo-Jahn-Teller (PJT) effects" and attributed to vibronic coupling but can also be associated with hyperconjugative donor-acceptor interactions in the framework of natural bond orbital (NBO) and natural resonance theory (NRT) analysis. We show how NBO/NRT descriptors offer a simplified alternative to the vibronic coupling picture of PJT effects that yields both improved cause-effect specificity and chemically enriched understanding of symmetry-breaking phenomena but with no necessary input from ground-state vibrational or excited-state electronic properties. Comparative NBO/NRT vs vibronic coupling analyses of PJT effects are illustrated for two well-known cases: trans-bending in Si2H4 and higher Group-14 homologues of ethylene and chain-kinking in cyclopentadienylideneketene (C5H4CCO) and related cumulene ketones. The conceptual and practical advantages of the NBO-based hyperconjugative approach may be expected to extend to numerous PJT-type symmetry-breaking phenomena throughout the chemical sciences.

Mechanism of Charged, Neutral, Mono-, and Polyatomic Donor Ligand Coordination to Perchlorinated Cyclohexasilane (Si6Cl12).

We report the detailed computational study of several perchlorinated cyclohexasilane (Si6Cl12)-based inverse sandwich compounds. It was found that regardless of the donor ligand size and charge, for example, Cl- and CN- anions or neutral HCN and NCPh nitriles, their coordination to the puckered Si6Cl12 ring results in its flattening. The NBO and CDA studies of the complexes showed that coordination occurs due to hybridization of low-lying antibonding σ*(Si-Cl) and σ*(Si-Si) unoccupied molecular orbitals (UMOs) of Si6Cl12 and occupied molecular orbitals (OMOs) of donor molecules (predominantly lone-pair-related), resulting in donor-to-ring charge transfer accompanied by complex stabilization and ring flattening. It is known that the Si6 ring distortion results from vibronic coupling of OMO and UMO pairs (pseudo-Jahn-Teller effect, PJT). Consequently, the Si6 ring flattening most probably occurs due to suppression of the PJT effect in all of the studied compounds. In this paper, the stabilization energy E(2) associated with donor-acceptor charge transfer (delocalization) was estimated using NBO analysis for [Si6Cl12·2Cl]2-, [Si6Cl12·2(NC)]2-, Si6Cl12·2(NCH), and Si6Cl12·2(NCPh). It was found that the polarizability of the donor might significantly affect the stabilization energy value (Cl- > CN- > HCN). For the neutral complexes, the E(2) value is correlated with the charge on the nitrogen atoms. All of these factors, that is, specific donor E(2) value, charge transfer, complex MO energy diagrams, and so on, should be taken into account when choosing the ligands suitable for forming Si-based 1D compounds and other nanoscale materials.

Enhanced vibronic interaction caused by local lattice symmetry lowering in the (Fe, Mg)As2 ternary system

By means of periodic density functional theory (DFT) electronic structure calculations, we investigate iron-site doping effects in a structural model of bulk FeAs2. Simulations performed within the projector augmented-wave method-Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) functional scheme reveal that the impacts of the two stoichiometric substitutions Fe → Mg and Fe → Ni are radically different with respect to the structural and electronic behavior of the dopants. In particular, unlike the Ni dopant, the Mg dopant incorporated in FeAs2 occupies a noncentral equilibrium position characterized by an off-center displacement from the reference higher-symmetry position. Analysis of the respective electron and vibrational factors allows us to explain this result in terms of the local pseudo Jahn-Teller effect (pJTE). On the basis of DFT calculations, we deduce which electron orbitals and lattice vibrational modes are appropriate for promoting the local instability at the origin of the pJTE. Quantitative evaluations of the pJTE parameters performed within the polyatomic formalism of an effective tight-binding model show that it is just the enhanced vibronic interaction in the Mg–[FeAs6] cluster that is responsible for the local lattice symmetry breaking.

Pseudo Jahn-Teller Effect in Puckering and Planarization of Heterocyclic Compounds

The goal of this brief partly review paper is to summarize the results of the works published over the last few years regarding the origin of the out-of-plane distortions (puckering) of heterocyclic compounds. In all the papers devoted to this problem, it is shown that the instability of planar configurations of heterocyclic molecules leading to symmetry breaking and distortions is induced by the pseudo Jahn-Teller effect (PJTE). Special attention in this work is paid to the mechanism of suppression and enhancement of the PJTE distortions of heterocycles by oxidation, reduction, and chemical substitutions. It is demonstrated that oxidation of 1,4-dithiine containing compounds leads to suppression of the PJTE and to restoration of their planar nuclear configurations. An example of a dibenzo[1,2]dithiine molecule is used to demonstrate the mechanism of enhancement of the PJTE by reduction. It is shown that the reduction of the neutral C12H8S2 molecule up to the dianion (C12H8S2)2- enhances the PJTE, followed by the S-S bond cleavage and significant structural distortions of the system. The change of the PJTE by chemical substitutions, accompanied either by puckering or by planarization of heterocyclic compounds, is discussed using as examples 1,4-ditinine and its S-oxygenated derivatives.

Infrared Spectra and Theoretical Calculations of BS2 and BS2−: Strong Pseudo Jahn-Teller Effect

Laser ablated boron atoms have been reacted with hydrogen sulfide and the reaction products condensed with argon at 4 K, which gave BS2, BS2−, HSBS, and HBS molecules. Reagent isotopic substitution (H2S, H234S, D2S, 10B, 11B) and variation of boron and hydrogen sulfide concentrations have been used to identify the major products. Both BS2− and BS2 were identified as linear molecules with no significant difference in the structure parameters, but the B–S anti-symmetric stretching vibration of BS2 is significantly lower than that of BS2−, which is ascribed to pseudo Jahn-Teller effect. Theoretical calculation was employed to have an insight into the interaction nature of the bonds in the corresponding products.

Theory of the carbon vacancy in 4H -SiC: Crystal field and pseudo-Jahn-Teller effects

The carbon vacancy in $4H$-SiC is a powerful minority carrier recombination center and a major cause of degradation of SiC-based devices. Despite the extensiveness of the literature regarding the characterization and modeling of the defect, many fundamental questions persist. Among them we have the shaky connection of the EPR data to the electrical measurements, the physical origin of the pseudo-Jahn-Teller (pJT) effect, the reasoning for the observed sub-lattice dependence of the paramagnetic states, and the severe temperature-dependence of some hyperfine signals which cannot be accounted for by a thermally-activated dynamic averaging between equivalent JT-distorted structures. In this work we address these problems by means of semi-local and hybrid density functional calculations. We start by inventorying a total of four vacancy structures. Diamagnetic states have well defined low-energy structures, whereas paramagnetic states display metastability. This rich structural variety is traced back to the filling of electronic states which are shaped by a crystal-field-dependent pJT effect. From calculated minimum energy paths for defect rotation and transformation mechanisms, combined with the calculated formation energies and electrical levels, we arrived at a configuration-coordinate diagram of the defect. The diagram provides us with a detailed first-principles picture of the defect when subject to optical and thermal excitations. The calculated acceptor and donor transitions agree well with Z$_{1/2}$ and EH$_{6/7}$ trap energies, respectively. From comparison of calculated and measured $U$-values, and correlating the site-dependent formation energies with the relative intensity of the DLTS peaks in as-grown material, we assign Z$_{1}$ (EH$_{6}$) and Z$_{2}$ (EH$_{7}$) signals to acceptor (donor) transitions of carbon vacancies located on the $h$ and $k$ sub-lattice sites, respectively.

Pseudo Jahn-Teller effect in oxepin, azepin, and their halogen substituted derivatives

Oxepin and azepin are heterocyclic compounds with a seven-membered ring, which are present in the main skeleton of many anti-depressive drugs. Planar configuration instability due to the pseudo Jahn-Teller effect (PJTE) in oxepin, azepin and six their halogen substituted derivatives were investigated as an original PJTE study. Optimization and the following frequency calculations in these two series illuminated that all of these eight compounds were unstable in high-symmetry planar (with C 2v symmetry) configuration and their structures were puckered to lower C s symmetry stable geometry. Moreover, the vibronic coupling interaction between 1 A 1 ground and the first 1 B 1 excited states via (1 A 1 + 1 A 1 ’ + 1 B 1) ⊗ b 1 and (1 A 1 + 1 B 1 + 1 A 1 ’ ) ⊗ b 1 PJTE problems were the reasons for the symmetry breaking phenomenon and non-planarity of the seven-member ring in those series. Finally, numerical fitting of the adiabatic potential energy surface (APES) cross-sections along the b 1 puckering coordination was employed to estimate the vibronic coupling constants of PJTE problems for all the considered compounds.

Pseudo Jahn-Teller effect in control and rationalization of chemical transformations in two-dimensional compounds

We show that the pseudo Jahn-Teller effect (PJTE) is instrumental in predicting and rationalizing structural changes in chemical transformations of two-dimensional (2D) molecular systems by means of analyzing the symmetries and electron occupation of the ground and lowest excited electronic states and the energy gap between them, subject to their PJT coupling along the main distortion coordinates. Special attention is paid to rationalizing the PJTE origin of non-planarity of 2D compounds and to the restoration of their planar configurations. Examples of two series of 1,2- and 1,4-dithiin containing tricyclic compounds (carbon sulfide, thianthrene, and antracene and their derivatives) are used to demonstrate in detail the mechanism of (1) enhancement and suppression of the PJTE distortions (puckering) in redox processes, and (2) PJTE induced symmetry breaking and restoration of the planar configuration by chemical substitutions.

Toward the Mechanism of Perchlorinated Cyclopentasilane (Si5Cl10) Ring Flattening in the [Si5Cl10·2Cl]2– Dianion

We report the detailed computational study of flattening of the puckered Si5 ring by suppression of the pseudo-Jahn-Teller (PJT) effect through coordination of two Cl- anions to the molecule forming an inverse sandwich dianion [Si5Cl10·2Cl]2- complex. The PJT effect that causes nonplanarity of the Si5Cl10 structure (Cs) results from vibronic coupling of pairs of occupied molecular orbitals (OMOs) and unoccupied molecular orbitals (UMOs). It was shown that filling the intervenient molecular orbitals of puckered Si5Cl10 with valent electron pairs of Cl- donors suppresses the PJT effect, with the Si5 ring becoming planar (D5h) upon complex formation. In this paper, the stabilization energy E(2) associated with donor-acceptor charge transfer (delocalization) was estimated using NBO analysis for all studied inverse sandwich compounds [Si5Cl10·2X]2- (where X = F, Cl, Br). It was found that the polarizability of the donor ion might significantly affect the stabilization energy value and should be taken into account when choosing the ligands suitable for forming Si-based one-dimensional compounds and other nanoscale materials.

The Jahn-Teller and pseudo Jahn-Teller effect in materials science

Defining materials science as a translation from microscopic foundations of matter to macroscopic performance in applications, this mostly review paper is devoted to the special features of matter with Jahn-Teller (JT) and pseudo JT (PJT) centers that makes it outstanding in the search of novel properties and applications as novel materials. There are three kinds of problems in this respect. The first is related to the difficulties in the use of computer simulation of observable properties (a methodology widely employed in materials science) in application to systems with dynamic JT and PJT effects. The second is due to the specifics of such systems in interaction with external perturbations, which contribute with a strong orientational effect that enhances the observable properties by orders of magnitude. The third kind of problems relevant to materials science is in the use of the JT and PJT effects in revealing the origin of structural properties of a relevant polyatomic system and working out methods to influence them in designing novel materials.The paper formulates these problems and provides for examples that demonstrate their importance. For the second group of problems, illustrative examples include flexoelectricity, permittivity, and electrostriction in systems with dynamical JT and PJT centers, and it is shown that the latter enhance the observable properties by several orders of magnitude. Also related to this group of problems are the magnetic-dielectric bistabilities in molecular systems and solids induced by JT and PJT effect, illustrated on molecules like CuF3 and crystals of the type LiCuO2. The third group of problems is shown by the already multiply used application of the PJTE to reveal the origin of distortions of planar configuration in 2D (graphene-like) and quasi-2D materials and to work out methods of restoration of their planar configurations by means of external perturbations.

Vibronic Coupling and Electron-Phonon Interactions in Molecules and Crystals: XXIII International Symposium on the Jahn-Teller Effect

ForewordThis issue of J. Phys. Conf. Series contains the proceedings of the 23rd International Symposium on the Jahn-Teller Effect with the main title “Vibronic coupling and electron-phonon interaction in molecules and crystals”, which took place in Tartu (Estonia), August 27-September 1, 2016, bringing together over 70 participants from various fields of physics and chemistry. More information on the symposium program can be found at https://ttl.ut.ee/jt16/.The series of mostly biannual Jahn-Teller symposia started in 1976. It addresses topics involving the coupling between electronic and nuclear motions in molecules and solids in conditions of electronic degeneracy and pseudodegeneracy. The Jahn-Teller effect, pseudo Jahn-Teller effect, and related vibronic coupling and electron-phonon interactions are responsible for structural instabilities and non-trivial dynamics in polyatomic systems, including pseudo-rotations and non-adiabatic effects around conical intersections and seams, and play a key role in the explanation of seemingly diverse phenomena, such as spontaneous symmetry breakings, structural phase transitions, colossal magnetoresistance, exotic molecular magnetism, superconductivity in fullerides, giant permittivity and flexoelectricity, and chemical reactions after thermo- or photoexcitation. The meeting brings together theoreticians and experimentalists working in molecular physics and chemistry with researches working in solid state physics.A characteristic of these symposia is that they are devoted to discussion of a wide range of physical and chemical phenomena which, at first sight, are different in scope and nature, but in fact they are strongly entangled by vibronic coupling, and their joint presentation and discussion is deemed to mutually enrich the presenters from different fields with stimulating novel ideas.The 23rd Symposium included the following topics:• Fundamental theory, computation, and experimental observation of vibronic coupling Jahn-Teller (JT), pseudo JT (PJT), and Renner-Teller effects• Vibronic coupling effects in structural, reactivity, and spectroscopy properties of molecules and clusters, fullerenes and fullerides, graphene, silicene, and related systems• Conical intersections, geometric phase effects, and nonadiabatic dynamics on intersecting potential energy surfaces; implications in photophysical and decay processes• Local and cooperative JT and PJT effects and electron-phonon interactions in solids: impurity centers, ferroelectrics, multiferroics, topological insulators, superconductors, spin-orbital and spin-crossover effects• Further applications of the JT and PJT effects in materials science: spintronics, magnetic-dipolar bistability, molecular magnets, permittivity, flexoelectricity, and electrostriction.The Proceedings contain contributions that reflect all the above topics.We gladly acknowledge support from institutional research funding IUT2-27 of the Estonian Ministry of Education and Research, and from European Union through the European Regional Development Fund (project EU49695).Vladimir Hizhnyakov, University of Tartu, EstoniaIsaac Bersuker, University of Texas at Austin, USAPablo García-Fernández, University of Cantabria, Spain

Pseudo Jahn-Teller effects and optical activities of negatively curved hydrocarbons

As a fundamental study on energetics of negatively curved structures, puckering energetics of [n]circulene is studied in view of vibronic interactions. In [7]circulene, the D7h geometry is subject to pseudo Jahn-Teller effect (PJT) and unstable with respect to the E1″, E2″, and E3″ vibrational modes. It is distorted into Cs or C2 geometries to form valleys of the potential surface ca. 9 kcal/mol below the D7h geometry. The C2 structure is slightly stable than Cs one, which is consistent with experiments. The resultant C2 geometry is optically active, and the CD (circular dichroism) and ORD (optical rotatory dispersion) spectra are well simulated. This type of optical activities is interesting in that they should be proportional to the PJT-distortion. PJT-induced optical activity in [2m+1]circulenes should be mainly originated from vibronic coupling constants in the initial and final states, which leads to helical rule characteristic of C2 molecules.

Diabatic models with transferrable parameters for generalized chemical reactions

Diabatic models applied to adiabatic electron-transfer theory yield many equations involving just a few parameters that connect ground-state geometries and vibration frequencies to excited-state transition energies and vibration frequencies to the rate constants for electron-transfer reactions, utilizing properties of the conical-intersection seam linking the ground and excited states through the Pseudo Jahn-Teller effect. We review how such simplicity in basic understanding can also be obtained for general chemical reactions. The key feature that must be recognized is that electron-transfer (or hole transfer) processes typically involve one electron (hole) moving between two orbitals, whereas general reactions typically involve two electrons or even four electrons for processes in aromatic molecules. Each additional moving electron leads to new high-energy but interrelated conical-intersection seams that distort the shape of the critical lowest-energy seam. Recognizing this feature shows how conical-intersection descriptors can be transferred between systems, and how general chemical reactions can be compared using the same set of simple parameters. Mathematical relationships are presented depicting how different conical-intersection seams relate to each other, showing that complex problems can be reduced into an effective interaction between the ground-state and a critical excited state to provide the first semi-quantitative implementation of Shaik’s “twin state” concept. Applications are made (i) demonstrating why the chemistry of the first-row elements is qualitatively so different to that of the second and later rows, (ii) deducing the bond-length alternation in hypothetical cyclohexatriene from the observed UV spectroscopy of benzene, (iii) demonstrating that commonly used procedures for modelling surface hopping based on inclusion of only the first-derivative correction to the Born-Oppenheimer approximation are valid in no region of the chemical parameter space, and (iv), demonstrating the types of chemical reactions that may be suitable for exploitation as a chemical qubit in some quantum information processor.

Pseudo Jahn-Teller effect in permittivity of ferroelectric perovskites

Microscopic origin of dielectric susceptibility and permittivity of cubic ferroelectric perovskites ABO3 (BaTiO3, KNbO3, etc.) in their high-symmetry paraelectric phase is explored. Ferroelectricity in these crystals is due to the strong pseudo Jahn-Teller effect (PJTE) resulting in off-centre instability of the transition metal ion B. In addition to the noticed earlier big enhancement of the permittivity by the local PJTE, it is found that the latter induces also anisotropy, contrary to widespread expectation for isotropic polarization in cubic crystals. The temperature and field dependence of polarization, dielectric susceptibility, and permittivity, as well as their angular dependence, are revealed as resulting from the local PJTE instability by numerical diagonalization of the Hamiltonian including the vibronic coupling and temperature-averaged interaction with the external electric field.

Jahn-Teller effect in molecular electronics: quantum cellular automata

The article summarizes the main results of application of the theory of the Jahn-Teller (JT) and pseudo JT effects to the description of molecular quantum dot cellular automata (QCA), a new paradigm of quantum computing. The following issues are discussed: 1) QCA as a new paradigm of quantum computing, principles and advantages; 2) molecular implementation of QCA; 3) role of the JT effect in charge trapping, encoding of binary information in the quantum cell and non-linear cell-cell response; 4) spin-switching in molecular QCA based on mixed-valence cell; 5) intervalence optical absorption in tetrameric molecular mixed-valence cell through the symmetry assisted approach to the multimode/multilevel JT and pseudo JT problems.

The symmetry breaking phenomenon in 1,2,3-trioxolene and C2Y3Z2 (Z= O, S, Se, Te, Z= H, F) compounds: a pseudo Jahn−Teller origin study

1,2,3-Trioxolene (C2O3H2) is an intermediate in the acetylene ozonolysis reaction which is called primary ozonide intermediate. The symmetry breaking phenomenon were studied in C2O3H2 and six its derivatives then oxygen atoms of the molecule are substituted by sulphur, selenium, tellurium (C2Y3H2) and hydrogen ligands are replaced with fluorine atoms (C2Y3F2). Based on calculation results, all seven C2Y3Z2 considered in the series were puckered from unstable planar configuration with C2v symmetry to a Cs symmetry stable geometry. The vibronic coupling interaction between the 1A1 ground state and the first excited state 1B1 via the (1A1+1B1) ⊗b1 pseudo Jahn-Teller effect problem is the reason of the breaking symmetry phenomenon and un-planarity of the C2Y3 ring in the C2Y3Z2 series.

Buckling on stanene: the role played by spin-orbit coupling and pseudo Jahn-Teller effect

ABSTRACTTwo-dimensional group IV layers beyond graphene, as silicene, germanene and the Sn-based stanene, have been recently synthesized by molecular beam epitaxy. Density Functional Theyory (DFT) calculations predict low-buckled structures for these 2D nanosheets, with a hexagonal honeycomb conformation, typical of the graphene-like surfaces. The buckling parameter δ increases from Si to Sn-based layers, with a maximum predicted of 0.92 Å for stanene. High-buckled structures for these materials resulted to be unstable. We have previously shown that for silicene and germanene, the origin of the buckled structure resides on the pseudo Jahn-Teller puckering distortion, resulting from non-adiabatic effects. It has been shown that hexagermabenzene, the single hexagonal unit of germanene, is subject to a strong vibronic coupling whose origin is the pseudo Jahn-Teller effect. This coupling resulted to be around ten times larger than the one obtained for hexasilabenzene. For stanene, an additional effect needs to be considered to understand the origin of buckling: the spin-orbit coupling (SOC). This SOC contributes to open an electronic band gap, enabling the use of these layers as nanoelectronic components. In this work, we present an analysis based on DFT in the Zeroth-Order Regular Approximation (ZORA) for both scalar relativistic and spin-orbit versions that quantify the influence of the spin-orbit coupling in the puckering of Sn6H6. Also, under the linear vibronic coupling model between the ground and the lowest excited states, we present the pseudo Jahn-Teller contribution. The scalar ZORA approximation is used to perform time-dependent DFT calculations to incorporate the low-energy excitations contributions. Our model leads to the determination of the coupling constants and predicts simultaneously the Adiabatic Potential Energy Surface behavior for the ground and excited states around the maximum symmetry point. These values allow us to compare the Jahn-Teller relevance in buckling with the other group IV layers.