Computational Structures and SAPT Interaction Energies of HXeSH···H2Y (Y=O or S) Complexes
Cukras, J., Skóra, G., Jankowska, J., & Lundell, J. (2018). Computational Structures and SAPT Interaction Energies of HXeSH···H2Y (Y=O or S) Complexes. Inorganics, 6(3), Article 100. https://doi.org/10.3390/inorganics6030100
Julkaistu sarjassa
InorganicsPäivämäärä
2018Tekijänoikeudet
© 2018 The Authors
Ab initio calculations of the structures, vibrational spectra and supermolecular and
symmetry-adapted perturbation theory (SAPT) interaction energies of the HXeOH and HXeSH
complexes with H2O and H2S molecules are presented. Two minima already reported in the literature
were reproduced and ten new ones were found together with some transition states. All complexes
show blue shift in Xe–H stretching mode upon complexation. The computed spectra suggest that it
should be possible to detect and distinguish the complexes experimentally. The structures where H2O
or H2S is the proton-donor were found to be the most stable for all complex compositions. The SAPT
analysis shows significant differences between the complexes with H2O and H2S indicating much
larger dispersion and exchange contributions in the complexes with H2S.
Julkaisija
MDPIISSN Hae Julkaisufoorumista
2304-6740Asiasanat
Julkaisu tutkimustietojärjestelmässä
https://converis.jyu.fi/converis/portal/detail/Publication/28276274
Metadata
Näytä kaikki kuvailutiedotKokoelmat
Lisenssi
Samankaltainen aineisto
Näytetään aineistoja, joilla on samankaltainen nimeke tai asiasanat.
-
Synthesis and Solid-State X-ray Structure of the Mononuclear Palladium(II) Complex Based on 1,2,3-Triazole Ligand
Al-Rasheed, Hessa H.; Haukka, Matti; Soliman, Saied M.; Al-Majid, Abdullah Mohammed; Ali, M.; El-Faham, Ayman; Barakat, Assem (MDPI, 2022)Herein, we described the synthesis and X-ray crystal structure of the new [Pd(3)2Cl2] complex with 1,2,3-triazole-based ligand (3). In the unit cell, there are two [Pd(3)2Cl2] molecules, and the asymmetric unit comprised ... -
Structure and IR Spectroscopic Properties of HNCO Complexes with SO2 Isolated in Solid Argon
Krupa, Justyna; Wierzejewska, Maria; Lundell, Jan (MDPI AG, 2021)FTIR spectroscopy was combined with the matrix isolation technique and quantum chemical calculations with the aim of studying complexes of isocyanic acid with sulfur dioxide. The structures of the HNCO⋯SO2 complexes of ... -
Noncovalent axial I∙∙∙Pt∙∙∙I interactions in platinum(II) complexes strengthen in the excited state
Bulatov, Evgeny; Eskelinen, Toni; Ivanov, Alexander Yu.; Tolstoy, Peter M.; Kalenius, Elina; Hirva, Pipsa; Haukka, Matti (Wiley, 2021)Coordination compounds of platinum(II) participate in various noncovalent axial interactions involving metal center. Weakly bound axial ligands can be electrophilic or nucleophilic; however, interactions with nucleophiles ... -
Synthetic and Structural Studies on the Effect of Non-Covalent Interactions on N(sp2)-Heterocyclic Molecules
Taipale, Essi (Jyväskylän yliopisto, 2022)The thesis herein describes the synthesis and characterization of compounds designed to be utilized as acceptor molecules in non-covalent interactions. The non-covalent interactions are applied in fluorescence modulation ... -
Synthesis and Characterizations of Novel Isatin-s-Triazine Hydrazone Derivatives : X-ray Structure, Hirshfeld Analysis and DFT Calculations
Al-Rasheed, Hessa H.; AL-khamis, Sarah A.; Barakat, Assem; El-Faham, Ayman; Haukka, Matti; Soliman, Saied M. (MDPI AG, 2023)A novel series of isatin-s-triazine hydrazone derivatives has been synthesized and reported herein. The synthetic methodology involved the reaction of s-triazine hydrazine precursors with isatin derivatives in the presence ...
Ellei toisin mainittu, julkisesti saatavilla olevia JYX-metatietoja (poislukien tiivistelmät) saa vapaasti uudelleenkäyttää CC0-lisenssillä.