Roles of H2Oin comparison with H2Sin the complexes of thioaldehydes and hydrogen chalcogenides
In: Vietnam Journal of Chemistry, Jg. 59 (2021-12-01), Heft 6, S. 862-869
Online
serialPeriodical
Zugriff:
Twenty stable geometrical structures of the interactions between RCHS and nH2Z (R = H, F, Cl, Br, CH3; n = 1‐2; Z = O, S) were investigated. Addition of H2O or H2S molecule into the RCHS∙∙∙1H2Z system induces an enhancement of the stability and cooperative capacity of the complexes investigated, in which it is ca.2 times more stable for adding H2O compared to H2S. The substitution of one H atom in HCHS by both halogen (F, Cl, Br) and CH3group causes an increase in the larger stability of RCHS∙∙∙H2Z in comparison with HCHS∙∙∙H2Z. The stability of complexes follows the order of H < F ~ Cl ~ Br < CH3substituted‐derivatives. Strength of hydrogen bonds decreases in the sequence of O–H∙∙∙O > O–H∙∙∙S > S–H∙∙∙S > Csp2–H∙∙∙O > Csp2–H∙∙∙S. Besides, the O/S–H∙∙∙S and O–H∙∙∙O red‐shifting hydrogen bonds are mainly governed by an increase in the population of the σ*(Csp2−H) and σ*(O/S−H) orbitals. Meanwhile, the Csp2–H blue shift in Csp2–H∙∙∙O/S hydrogen bonds are determined by both the decrease in the electron density of the σ*(Csp2−H) orbitals and the lowering in s‐character percentage of Csp2in Csp2‐H bonds.
Titel: |
Roles of H2Oin comparison with H2Sin the complexes of thioaldehydes and hydrogen chalcogenides
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Autor/in / Beteiligte Person: | Hoang, Ngo Vuong ; Nhung, Ngo Thi Hong ; Tri, Nguyen Ngoc ; An, Nguyen Truong ; Duong, Thuc‐Huy ; Trung, Nguyen Tien |
Link: | |
Zeitschrift: | Vietnam Journal of Chemistry, Jg. 59 (2021-12-01), Heft 6, S. 862-869 |
Veröffentlichung: | 2021 |
Medientyp: | serialPeriodical |
ISSN: | 0866-7144 (print) ; 2572-8288 (print) |
DOI: | 10.1002/vjch.202100059 |
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