Categories: Science

Unlocking red-to-near-infrared luminescence by way of ion-pair meeting in carbodicarbene borenium ions

This web page was created programmatically, to learn the article in its authentic location you may go to the hyperlink bellow:
https://www.nature.com/articles/s41557-025-01941-6
and if you wish to take away this text from our web site please contact us


  • Yuan, L., Wang, Y. & Dou, C. Progress of polycyclic boron-doped molecular carbons. Org. Mater. 05, 191–201 (2023).

    Article 
    CAS 

    Google Scholar
     

  • Mellerup, S. Okay. & Wang, S. Boron-doped molecules for optoelectronics. Trends Chem. 1, 77–89 (2019).

    Article 
    CAS 

    Google Scholar
     

  • Von Grotthuss, E., John, A., Kaese, T. & Wagner, M. Doping polycyclic aromatics with boron for superior efficiency in supplies science and catalysis. Asian J. Org. Chem. 7, 37–53 (2018).

    Article 

    Google Scholar
     

  • Farrell, J. M. et al. Tunable low-LUMO boron-doped polycyclic fragrant hydrocarbons by normal one-pot C–H borylations. J. Am. Chem. Soc. 141, 9096–9104 (2019).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Zhang, J.-J. et al. Pushing up the dimensions restrict of boron-doped peri-acenes: modular synthesis and characterizations. Angew. Chem. Int. Ed. 62, e202312055 (2023).

    Article 
    CAS 

    Google Scholar
     

  • Dou, C., Saito, S., Matsuo, Okay., Hisaki, I. & Yamaguchi, S. A boron-containing PAH as a substructure of boron-doped graphene. Angew. Chem. Int. Ed. 51, 12206–12210 (2012).

    Article 
    CAS 

    Google Scholar
     

  • Chen, C., Guo, Y., Chang, Z., Müllen, Okay. & Wang, X.-Y. Synthesis of quadruply boron-doped acenes with stimuli-responsive multicolor emission. Nat. Commun. 15, 8555 (2024).

    Article 
    PubMed 
    PubMed Central 

    Google Scholar
     

  • Mützel, C., Farrell, J. M., Shoyama, Okay. & Würthner, F. 12b,24b-diborahexabenzo[a,c,fg,l,n,qr]pentacene: a low-LUMO boron-doped polycyclic fragrant hydrocarbon. Angew. Chem. Int. Ed. 61, e202115746 (2022).

    Article 

    Google Scholar
     

  • Liu, Y. et al. Photonic modulation enabled by controlling the sting buildings of boron-doped molecular carbons. Angew. Chem. Int. Ed. 62, e202306911 (2023).

    Article 
    CAS 

    Google Scholar
     

  • Yuan, L. et al. A C54B2 polycyclic π-system with bilayer meeting and multi-redox exercise. CCS Chem. 5, 876–884 (2022).

    Article 

    Google Scholar
     

  • Hattori, I. et al. In silico screening and experimental verification of near-infrared-emissive two-boron-doped polycyclic fragrant hydrocarbons. Angew. Chem. Int. Ed. 63, e202403829 (2024).

    Article 
    CAS 

    Google Scholar
     

  • Ito, M., Sakai, M., Ando, N. & Yamaguchi, S. Electron-deficient heteroacenes that include two boron atoms: near-infrared fluorescence primarily based on a push–pull impact. Angew. Chem. Int. Ed. 60, 21853–21859 (2021).

    Article 
    CAS 

    Google Scholar
     

  • Mützel, C., Shoyama, Okay., Krause, A.-M. & Würthner, F. Synthesis of a helical boron-doped PAH by post-functionalization of three,9-diboraperylene. Organic Chem. Front. 11, 2747–2755 (2024).

    Article 

    Google Scholar
     

  • Dar, A. A. & Malik, A. A. Photoluminescent natural crystals and co-crystals. J. Mater. Chem. C 12, 9888–9913 (2024).

    Article 
    CAS 

    Google Scholar
     

  • Yan, D. & Evans, D. G. Molecular crystalline supplies with tunable luminescent properties: from polymorphs to multi-component solids. Mater. Horizons 1, 46–57 (2014).

    Article 
    CAS 

    Google Scholar
     

  • Wu, Z., Midgley, A. C., Kong, D. & Ding, D. Organic persistent luminescence imaging for biomedical functions. Mater. Today Bio. 17, 100481 (2022).

    Article 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar
     

  • Hagspiel, S. et al. Modulation of the naked-eye and fluorescence shade of a protonated boron-doped thiazolothiazole by anion-dependent hydrogen bonding. Chem. Eur. J. 28, e202201398 (2022).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Škoch, Okay. et al. Preparation, construction, reactivity, lewis acidic and fluorescence properties of arylpyridine primarily based boron C,N-chelates that includes weakly coordinating anions. Chem. Eur. J. 30, e202403263 (2024).

    Article 
    PubMed 

    Google Scholar
     

  • Maar, R. R., Katzman, B. D., Boyle, P. D., Staroverov, V. N. & Gilroy, J. B. Cationic boron formazanate dyes. Angew. Chem. Int. Ed. 60, 5152–5156 (2021).

    Article 
    CAS 

    Google Scholar
     

  • Adachi, Y., Arai, F. & Jäkle, F. Extended conjugated borenium dimers by way of late stage functionalization of air-stable borepinium ions. Chem. Commun. 56, 5119–5122 (2020).

    Article 
    CAS 

    Google Scholar
     

  • Katzman, B. D. et al. A strongly Lewis-acidic and fluorescent borenium cation supported by a tridentate formazanate ligand. Chem. Commun. 57, 9530–9533 (2021).

    Article 
    CAS 

    Google Scholar
     

  • Watson, A. E. R., Boyle, P. D., Ragogna, P. J., & Gilroy, J. B. Ligand protonation results in extremely fluorescent boronium cations. Chem. Sci. 16, 2258–2264 (2025).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Tsurumaki, E., Hayashi, S.-y, Tham, F. S., Reed, C. A. & Osuka, A. Planar subporphyrin borenium cations. J. Am. Chem. Soc. 133, 11956–11959 (2011).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Piers, W. E., Bourke, S. C. & Conroy, Okay. D. Borinium, borenium, and boronium ions: synthesis, reactivity, and functions. Angew. Chem. Int. Ed. 44, 5016–5036 (2005).

    Article 
    CAS 

    Google Scholar
     

  • De Vries, T. S., Prokofjevs, A. & Vedejs, E. Cationic tricoordinate boron intermediates: borenium chemistry from the natural perspective. Chem. Rev. 112, 4246–4282 (2012).

    Article 
    PubMed 
    PubMed Central 

    Google Scholar
     

  • Nesterov, V. et al. NHCs in primary group chemistry. Chem. Rev. 118, 9678–9842 (2018).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Borthakur, B., Ghosh, B. & Phukan, A. Okay. The flourishing chemistry of carbene stabilized compounds of group 13 and 14 components. Polyhedron 197, 115049 (2021).

    Article 
    CAS 

    Google Scholar
     

  • Visbal, R. & Gimeno, M. C. N-heterocyclic carbene steel complexes: photoluminescence and functions. Chem. Soc. Rev. 43, 3551–3574 (2014).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Dyker, C. A., Lavallo, V., Donnadieu, B. & Bertrand, G. Synthesis of an especially bent acyclic allene (a ‘carbodicarbene’): a robust donor ligand. Angew. Chem. Int. Ed. 47, 3206–3209 (2008).

    Article 
    CAS 

    Google Scholar
     

  • Klein, S., Tonner, R. & Frenking, G. Carbodicarbenes and associated divalent carbon(0) compounds. Chem. Eur. J. 16, 10160–10170 (2010).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Krischer, F. & Gessner, V. H. Ligand trade at carbon: artificial entry to elusive species and versatile reagents. JACS Au 4, 1709–1722 (2024).

    Article 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar
     

  • He, Y., Lyu, Y., Tymann, D., Antoni, P. W. & Hansmann, M. M. Cleavage of carbodicarbenes with N2O for accessing steady diazoalkenes: two-fold ligand trade at a C0-atom. Angew. Chem. Int. Ed. 64, e202415228 (2024).

    Article 

    Google Scholar
     

  • Kooij, B., Chen, D. W., Fadaei-Tirani, F. & Severin, Okay. Metal-mediated synthesis of a blended arduengo-fischer carbodicarbene ligand. Angew. Chem. Int. Ed. 63, e202407945 (2024).

    Article 
    CAS 

    Google Scholar
     

  • Hsu, Y.-C. et al. Synthesis and isolation of an acyclic tridentate bis(pyridine)carbodicarbene and research on its structural implications and reactivities. Angew. Chem. Int. Ed. 54, 2420–2424 (2015).

    Article 
    CAS 

    Google Scholar
     

  • Dolai, R. et al. Carbodicarbenes and placing redox transitions of their conjugate acids: affect of NHC versus CAAC as donor substituents. Chem. Eur. J. 29, e202202888 (2023).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Xiang, L., Wang, J., Knoblauch, N., Matler, A. & Ye, Q. Conversion of Bestmann ylide into carbophosphinocarbene. Angew. Chem. Int. Ed. 64, e202501955 (2025).

    Article 
    CAS 

    Google Scholar
     

  • Chan, Y.-C. et al. Isolated carbon(I) species that includes a carbone cation radical. Nat. Synth. (2025).

  • Chen, W. C. et al. The elusive three-coordinate dicationic hydrido boron complicated. J. Am. Chem. Soc. 136, 914–917 (2014).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Saito, Okay., Kusumoto, S. & Nozaki, Okay. Boron polycation supported by cyclic bis(carbodiphosphorane). Chem. Eur. J. 29, e202302060 (2023).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Scherpf, T., Feichtner, Okay.-S. & Gessner, V. H. Using ylide functionalization to stabilize boron cations. Angew. Chem. Int. Ed. 56, 3275–3279 (2017).

    Article 
    CAS 

    Google Scholar
     

  • Münzer, J. E. et al. Difluoroborenium cation stabilized by hexaphenyl-carbodiphosphorane: a concise examine on the molecular and digital construction of [(Ph3P)2CBF2][BF4]. Eur. J. Inorg. Chem. 2016, 3852–3858 (2016).

    Article 

    Google Scholar
     

  • Xiang, L., Wang, J., Su, W., Lin, Z. & Ye, Q. Facile entry to halogenated cationic B·C-centered organoborons isoelectronic with alkenyl halides. Dalton Trans. 50, 17491–17494 (2021).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Deng, C.-L. et al. Air- and photo-stable luminescent carbodicarbene-azaboraacenium ions. Nat. Chem. 16, 437–445 (2024).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Hollister, Okay. Okay. et al. Pentacyclic fused diborepinium ions with carbene- and carbone-mediated deep-blue to crimson emission. Chem. Sci. 15, 14358–14370 (2024).

    Article 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar
     

  • Hollister, Okay. Okay. et al. Air-stable thermoluminescent carbodicarbene-borafluorenium ions. J. Am. Chem. Soc. 144, 590–598 (2022).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Kim, H. & Gilliard, R. J. Jr. Coordination chemistry meets boron helices: cationic double-stranded diborahelicates and bora[7]helicenes with multicolor emission. J. Am. Chem. Soc. 147, 23213–23225 (2025).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Chan, Y. C. et al. Synergistic catalysis by bronsted acid/carbodicarbene mimicking pissed off lewis pair-like reactivity. Angew. Chem. Int. Ed. 60, 19949–19956 (2021).

    Article 
    CAS 

    Google Scholar
     

  • Huang, B.-H. et al. Frustrated Lewis pair (FLP) reactivity from carbone–BPh3 Lewis adduct. Chem. Eur. J. 31, e02344 (2025).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Englman, R. & Jortner, J. The power hole regulation for radiationless transitions in massive molecules. Mol. Phys. 18, 145–164 (1970).

    Article 
    CAS 

    Google Scholar
     

  • Caspar, J. V. & Meyer, T. J. Application of the power hole regulation to nonradiative, excited-state decay. J. Phys. Chem. 87, 952–957 (1983).

    Article 
    CAS 

    Google Scholar
     

  • Deng, C.-L. et al. Unveiling three interconvertible redox states of boraphenalene. J. Am. Chem. Soc. 146, 6145–6156 (2024).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Mei, J., Leung, N. L. C., Kwok, R. T. Okay., Lam, J. W. Y. & Tang, B. Z. Aggregation-induced emission: collectively we shine, united we soar! Chem. Rev. 115, 11718–11940 (2015).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Singh, S., Bhandari, M., Rawat, S. & Nembenna, S. in Polar Organometallic Reagents (eds Wheatley, A. E. H. & Uchiyama, M.) 201–269 (2022).

  • Engesser, T. A., Lichtenthaler, M. R., Schleep, M. & Krossing, I. Reactive p-block cations stabilized by weakly coordinating anions. Chem. Soc. Rev. 45, 789–899 (2016).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Kelling, L., Eßer, J., Knyszek, D. & Gessner, V. H. Carbon-based weakly coordinating anions: molecular design, synthesis and functions. Angew. Chem. Int. Ed. 63, e202405936 (2024).

    Article 
    CAS 

    Google Scholar
     

  • Li, Q.-Q. et al. Diazapentabenzocorannulenium: a hydrophilic/biophilic cationic buckybowl. Angew. Chem. Int. Ed. 61, e202112638 (2022).

    Article 
    CAS 

    Google Scholar
     

  • Wu, D., Pisula, W., Enkelmann, V., Feng, X. & Müllen, Okay. Controllable columnar group of positively charged polycyclic fragrant hydrocarbons by selection of counterions. J. Am. Chem. Soc. 131, 9620–9621 (2009).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Guo, Y. et al. π-Extended doublet open-shell graphene fragments exhibiting one-dimensional chain stacking. J. Am. Chem. Soc. 144, 2095–2100 (2022).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Murai, M., Hosokawa, N., Roy, D. & Takai, Okay. Bismuth-catalyzed synthesis of polycyclic fragrant hydrocarbons (PAHs) with a phenanthrene spine by way of cyclization and aromatization of 2-(2-arylphenyl)vinyl ethers. Org. Lett. 16, 4134–4137 (2014).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Chen, W. C., Hsu, Y. C., Lee, C. Y., Yap, G. P. A. & Ong, T. G. Synthetic modification of acyclic bent allenes (carbodicarbenes) and additional research on their structural implications and reactivities. Organometallics 32, 2435–2442 (2013).

    Article 
    CAS 

    Google Scholar
     

  • Pranckevicius, C., Liu, L. L., Bertrand, G. & Stephan, D. W. Synthesis of a carbodicyclopropenylidene: a carbodicarbene primarily based solely on carbon. Angew. Chem. Int. Ed. 55, 5536–5540 (2016).

    Article 
    CAS 

    Google Scholar
     

  • Dudek, W. M., Ostrowski, S. & Dobrowolski, J. C. On aromaticity of the fragrant α-amino acids and tuning of the NICS indices to search out the aromaticity order. J. Phys. Chem. A 126, 3433–3444 (2022).

    Article 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar
     

  • Stanger, A. Reexamination of NICSπ,zz: top dependence, off-center values, and integration. J. Phys. Chem. A 123, 3922–3927 (2019).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Matito, E. An digital aromaticity index for giant rings. Phys. Chem. Chem. Phys. 18, 11839–11846 (2016).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Casademont-Reig, I. et al. Quest for probably the most fragrant pathway in charged expanded porphyrins. Chem. Eur. J. 29, e202202264 (2023).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Aihara, J.-i, Nakagami, Y., Sekine, R. & Makino, M. Validity and limitations of the bridged annulene mannequin for porphyrins. J. Phys. Chem. A 116, 11718–11730 (2012).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Szczepanik, D. W. et al. The electron density of delocalized bonds (EDDB) utilized for quantifying aromaticity. Phys. Chem. Chem. Phys. 19, 28970–28981 (2017).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Davydov, A. S. in Theory of Molecular Excitons (ed. Davydov, A. S.) 153–243 (Springer, 1971).

  • Egelhaaf, H. J., Gierschner, J., Haiber, J. & Oelkrug, D. Optical constants of extremely oriented oligothiophene movies and nanoparticles. Opt. Mater. 12, 395–401 (1999).

    Article 
    CAS 

    Google Scholar
     

  • Egelhaaf, H. J., Gierschner, J. & Oelkrug, D. Polarizability results and power switch in quinquethiophene doped bithiophene and OPV movies. Synth. Met. 127, 221–227 (2002).

    Article 
    CAS 

    Google Scholar
     

  • Dong, Y. et al. Aggregation-induced emissions of tetraphenylethene derivatives and their utilities as chemical vapor sensors and in natural light-emitting diodes. Appl. Phys. Lett. 91, 011111 (2007).

    Article 

    Google Scholar
     

  • Wang, L. et al. Novel extremely emissive H-aggregates with combination fluorescence change in a phenylbenzoxazole-based system. Chem. Commun. 50, 8723–8726 (2014).

    Article 
    CAS 

    Google Scholar
     

  • McLaurin, E. J., Bradshaw, L. R. & Gamelin, D. R. Dual-emitting nanoscale temperature sensors. Chem. Mater. 25, 1283–1292 (2013).

    Article 
    CAS 

    Google Scholar
     

  • Wang, X.-d, Wolfbeis, O. S. & Meier, R. J. Luminescent probes and sensors for temperature. Chem. Soc. Rev. 42, 7834–7869 (2013).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Wang, M., Wang, R.-Z. & Zhao, C.-H. Temperature-dependent twin fluorescence from small natural molecules. Organic Materials 4, 204–215 (2022).

    Article 
    CAS 

    Google Scholar
     

  • Takahashi, S. et al. Sulfur-bridged cationic diazulenomethenes: formation of charge-segregated meeting with excessive charge-carrier mobility. J. Am. Chem. Soc. 146, 22642–22649 (2024).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Yamasumi, Okay. et al. Charge-segregated stacking construction with anisotropic electrical conductivity in NIR-absorbing and emitting positively charged π-electronic programs. Angew. Chem. Int. Ed. 62, e202216013 (2023).

    Article 
    CAS 

    Google Scholar
     

  • Azumi, T., Armstrong, A. T. & McGlynn, S. P. Energy of excimer luminescence. II. Configuration interplay between molecular exciton states and cost resonance states. J. Chem. Phys. 41, 3839–3852 (1964).

    Article 
    CAS 

    Google Scholar
     

  • Deutsch, M. et al. Geometry relaxation-mediated localization and delocalization of excitons in natural semiconductors: a quantum chemical examine. J. Chem. Phys. 153, 224104 (2020).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Plasser, F. TheoDORE: a toolbox for an in depth and automatic evaluation of digital excited state computations. J. Chem. Phys. 152, 084108 (2020).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Ibele, L. M., Sánchez-Murcia, P. A., Mai, S., Nogueira, J. J. & González, L. Excimer intermediates en path to long-lived charge-transfer states in single-stranded adenine DNA as revealed by nonadiabatic dynamics. J. Phys. Chem. Lett. 11, 7483–7488 (2020).

    Article 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar
     

  • Plasser, F. & Lischka, H. Analysis of excitonic and cost switch interactions from quantum chemical calculations. J. Chem. Theory Comput. 8, 2777–2789 (2012).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Valeur, B. Effects of intermolecular photophysical processes on fluorescence emission. In Molecular Fluorescence: Principles and Applications 72–124 (Wiley-VCH, 2001).

  • Wei, Y.-C. et al. Overcoming the power hole regulation in near-infrared OLEDs by exciton–vibration decoupling. Nat. Photonics 14, 570–577 (2020).

    Article 
    CAS 

    Google Scholar
     

  • Cravcenco, A. et al. Exciton delocalization counteracts the power hole: a brand new pathway towards NIR-emissive dyes. J. Am. Chem. Soc. 143, 19232–19239 (2021).

    Article 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar
     

  • Young, R. M. & Wasielewski, M. R. Mixed digital states in molecular dimers: connecting singlet fission, excimer formation, and symmetry-breaking cost switch. Acc. Chem. Res. 53, 1957–1968 (2020).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Osako, T. & Uozumi, Y. Enantioposition-selective copper-catalyzed azide–alkyne cycloaddition for development of chiral biaryl derivatives. Org. Lett. 16, 5866–5869 (2014).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Li, Y. F. et al. Two bipolar blue-emitting fluorescent supplies primarily based on 1,3,5-triazine and peripheral pyrene for natural light-emitting diodes. Dyes Pigm. 145, 43–53 (2017).

    Article 
    CAS 

    Google Scholar
     

  • Bruker. Saint, APEX4 (Bruker AXS Inc., 2019)

  • Krause, L., Herbst-Irmer, R., Sheldrick, G. M. & Stalke, D. Comparison of silver and molybdenum microfocus X-ray sources for single-crystal construction willpower. J. Appl. Crystallogr. 48, 3–10 (2015).

    Article 
    CAS 
    PubMed 
    PubMed Central 

    Google Scholar
     

  • Sheldrick, G. M. SHELXT—built-in space-group and crystal-structure willpower. Acta Crystallogr. Sect. A 71, 3–8 (2015).

    Article 

    Google Scholar
     

  • Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. Okay. & Puschmann, H. OLEX2: a whole construction answer, refinement and evaluation program. J. Appl. Crystallogr. 42, 339–341 (2009).

    Article 
    CAS 

    Google Scholar
     

  • Frisch, M. J. et al. Gaussian 16, Revision C.01 (Gaussian Inc., 2016).

  • Grimme, S. Semiempirical hybrid density practical with perturbative second-order correlation. J. Chem. Phys. 124, 034108 (2006).

    Article 
    PubMed 

    Google Scholar
     

  • Johnson, E. R. & Becke, A. D. A post-Hartree–Fock mannequin of intermolecular interactions: inclusion of higher-order corrections. J. Chem. Phys. 124, 024101 (2006).

    Article 

    Google Scholar
     

  • Barone, V. & Cossi, M. Quantum calculation of molecular energies and power gradients in answer by a conductor solvent mannequin. J. Phys. Chem. A 102, 1995–2001 (1998).

    Article 
    CAS 

    Google Scholar
     

  • Neese, F. The ORCA program system. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2, 73–78 (2012).

    Article 
    CAS 

    Google Scholar
     

  • Neese, F. Software replace: the ORCA program system–model 5.0. Wiley Interdiscip. Rev. Comput. Mol. Sci. 12, e1606 (2022).

    Article 

    Google Scholar
     

  • Neese, F., Wennmohs, F., Hansen, A. & Becker, U. Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree-Fock trade. Chem. Phys. 356, 98–109 (2009).

    Article 
    CAS 

    Google Scholar
     

  • Glendening, E. D., Landis, C. R. & Weinhold, F. NBO 6.0: pure bond orbital evaluation program. J. Comput. Chem. 34, 1429–1437 (2013).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Mitoraj, M. P., Michalak, A. & Ziegler, T. A mixed cost and power decomposition scheme for bond evaluation. J. Chem. Theory Comput. 5, 962–975 (2009).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Radon, M. On the properties of pure orbitals for chemical valence. Theor. Chem. Acc. 120, 337–339 (2008).

    Article 
    CAS 

    Google Scholar
     

  • Zhang, J.-X., Sheong, F. Okay. & Lin, Z. Unravelling chemical interactions with principal interacting orbital evaluation. Chem. Eur. J. 24, 9639–9650 (2018).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Jensen, F. Segmented contracted foundation units optimized for nuclear magnetic shielding. J. Chem. Theory Comput. 11, 132–138 (2015).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Wang, Z. py.Aroma 3: An intuitive graphical person interface for numerous aromaticity analyses. Chemistry 6, 1692–1703 (2024).

    Article 
    CAS 

    Google Scholar
     

  • Herges, R. & Geuenich, D. Delocalization of electrons in molecules. J. Phys. Chem. A 105, 3214–3220 (2001).

    Article 
    CAS 

    Google Scholar
     

  • Lu, T. & Chen, F. W. Multiwfn: a multifunctional wavefunction analyzer. J. Comput. Chem. 33, 580–592 (2012).

    Article 
    PubMed 

    Google Scholar
     

  • Caricato, M. et al. Formation and leisure of excited states in answer: a brand new time dependent polarizable continuum mannequin primarily based on time dependent density practical concept. J. Chem. Phys. 124, 124520 (2006).

    Article 
    PubMed 

    Google Scholar
     

  • Lin, Y.-S., Li, G.-D., Mao, S.-P. & Chai, J.-D. Long-range corrected hybrid density functionals with improved dispersion corrections. J. Chem. Theory Comput. 9, 263–272 (2013).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Madjet, M. E., Abdurahman, A. & Renger, T. Intermolecular coulomb couplings from ab initio electrostatic potentials: utility to optical transitions of strongly coupled pigments in photosynthetic antennae and response facilities. J. Phys. Chem. B 110, 17268–17281 (2006).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • te Velde, G. et al. Chemistry with ADF. J. Comput. Chem. 22, 931–967 (2001).

    Article 

    Google Scholar
     

  • Yanai, T., Tew, D. P. & Handy, N. C. A brand new hybrid trade–correlation practical utilizing the Coulomb-attenuating technique (CAM-B3LYP). Chem. Phys. Lett. 393, 51–57 (2004).

    Article 
    CAS 

    Google Scholar
     

  • Fedorov, D. G. & Kitaura, Okay. Pair interplay power decomposition evaluation. J. Comput. Chem. 28, 222–237 (2007).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Barca, G. M. J. et al. Recent developments within the normal atomic and molecular digital construction system. J. Chem. Phys. 152, 154102 (2020).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Papajak, E., Zheng, J. J., Xu, X. F., Leverentz, H. R. & Truhlar, D. G. Perspectives on foundation units stunning: seasonal plantings of diffuse foundation features. J. Chem. Theory Comput. 7, 3027–3034 (2011).

    Article 
    CAS 
    PubMed 

    Google Scholar
     

  • Zheng, J. J., Xu, X. F. & Truhlar, D. G. Minimally augmented Karlsruhe foundation units. Theor. Chem. Acc. 128, 295–305 (2011).

    Article 
    CAS 

    Google Scholar
     

  • 末永, 正. PC GAMESSため新しい計算化学統合環境Facio開発. J. Comput. Chem. Japan (2005).


  • This web page was created programmatically, to learn the article in its authentic location you may go to the hyperlink bellow:
    https://www.nature.com/articles/s41557-025-01941-6
    and if you wish to take away this text from our web site please contact us

    fooshya

    Share
    Published by
    fooshya

    Recent Posts

    Methods to Fall Asleep Quicker and Keep Asleep, According to Experts

    This web page was created programmatically, to learn the article in its authentic location you…

    5 days ago

    Oh. What. Fun. film overview & movie abstract (2025)

    This web page was created programmatically, to learn the article in its unique location you…

    5 days ago

    The Subsequent Gaming Development Is… Uh, Controllers for Your Toes?

    This web page was created programmatically, to learn the article in its unique location you…

    5 days ago

    Russia blocks entry to US youngsters’s gaming platform Roblox

    This web page was created programmatically, to learn the article in its authentic location you…

    5 days ago

    AL ZORAH OFFERS PREMIUM GOLF AND LIFESTYLE PRIVILEGES WITH EXCLUSIVE 100 CLUB MEMBERSHIP

    This web page was created programmatically, to learn the article in its unique location you…

    5 days ago

    Treasury Targets Cash Laundering Community Supporting Venezuelan Terrorist Organization Tren de Aragua

    This web page was created programmatically, to learn the article in its authentic location you'll…

    5 days ago