Wang, Hao

[["dc.bibliographiccitation.firstpage","149"],["dc.bibliographiccitation.issue","1"],["dc.bibliographiccitation.journal","The Journal of Physical Chemistry Letters"],["dc.bibliographiccitation.lastpage","155"],["dc.bibliographiccitation.volume","13"],["dc.contributor.author","Wang, Hao"],["dc.contributor.author","Chen, Junhua"],["dc.contributor.author","Zheng, Yang"],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Xu, Xuefang"],["dc.contributor.author","Gou, Qian"],["dc.contributor.author","Grabow, Jens-Uwe"],["dc.contributor.author","Caminati, Walther"],["dc.date.accessioned","2022-02-01T10:32:14Z"],["dc.date.available","2022-02-01T10:32:14Z"],["dc.date.issued","2021"],["dc.identifier.doi","10.1021/acs.jpclett.1c03740"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/99042"],["dc.language.iso","en"],["dc.notes.intern","DOI-Import GROB-517"],["dc.relation.eissn","1948-7185"],["dc.relation.issn","1948-7185"],["dc.title","Interaction Types in C 6 H 5 (CH 2 ) n OH–CO 2 ( n = 0–4) Determined by the Length of the Side Alkyl Chain"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","25784"],["dc.bibliographiccitation.issue","45"],["dc.bibliographiccitation.journal","Physical Chemistry Chemical Physics"],["dc.bibliographiccitation.lastpage","25788"],["dc.bibliographiccitation.volume","23"],["dc.contributor.author","Wang, Hao"],["dc.contributor.author","Wang, Xiujuan"],["dc.contributor.author","Tian, Xiao"],["dc.contributor.author","Cheng, Wanying"],["dc.contributor.author","Zheng, Yang"],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Xu, Xuefang"],["dc.contributor.author","Gou, Qian"],["dc.date.accessioned","2021-12-01T09:20:54Z"],["dc.date.available","2021-12-01T09:20:54Z"],["dc.date.issued","2021"],["dc.description.abstract","The rotational spectrum of the 1 : 1 benzaldehyde–CO 2 complex has been investigated using pulsed-jet Fourier transform microwave spectroscopy complemented with quantum chemical calculations."],["dc.description.abstract","The rotational spectrum of the 1 : 1 benzaldehyde–CO 2 complex has been investigated using pulsed-jet Fourier transform microwave spectroscopy complemented with quantum chemical calculations. Two isomers, both characterized by one C⋯O tetrel bond (n → π interaction) and one C–H⋯O hydrogen bond (n → σ interaction), have been observed in the pulsed jet. Competition between the tetrel bond and the hydrogen bond has been disclosed by natural bond orbital analysis: isomer I is characterized by one dominating OC CO 2 ⋯O tetrel bond (12.6 kJ mol −1 ) and a secondary (C–H) formyl ⋯O hydrogen bond (2.2 kJ mol −1 ); by contrast, in isomer II the (C–H) phenyl ⋯O hydrogen bond (7.6 kJ mol −1 ) becomes the dominant bond, while the OC CO 2 ⋯O tetrel bond (5.8 kJ mol −1 ) becomes much weaker with respect to that of isomer I. Using intensity measurements the relative population ratio of the two isomers was estimated to be N I / N II ≈ 2/1."],["dc.description.abstract","The rotational spectrum of the 1 : 1 benzaldehyde–CO 2 complex has been investigated using pulsed-jet Fourier transform microwave spectroscopy complemented with quantum chemical calculations."],["dc.description.abstract","The rotational spectrum of the 1 : 1 benzaldehyde–CO 2 complex has been investigated using pulsed-jet Fourier transform microwave spectroscopy complemented with quantum chemical calculations. Two isomers, both characterized by one C⋯O tetrel bond (n → π interaction) and one C–H⋯O hydrogen bond (n → σ interaction), have been observed in the pulsed jet. Competition between the tetrel bond and the hydrogen bond has been disclosed by natural bond orbital analysis: isomer I is characterized by one dominating OC CO 2 ⋯O tetrel bond (12.6 kJ mol −1 ) and a secondary (C–H) formyl ⋯O hydrogen bond (2.2 kJ mol −1 ); by contrast, in isomer II the (C–H) phenyl ⋯O hydrogen bond (7.6 kJ mol −1 ) becomes the dominant bond, while the OC CO 2 ⋯O tetrel bond (5.8 kJ mol −1 ) becomes much weaker with respect to that of isomer I. Using intensity measurements the relative population ratio of the two isomers was estimated to be N I / N II ≈ 2/1."],["dc.identifier.doi","10.1039/D1CP03608D"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/94299"],["dc.language.iso","en"],["dc.notes.intern","DOI-Import GROB-478"],["dc.relation.eissn","1463-9084"],["dc.relation.issn","1463-9076"],["dc.title","Competitive tetrel bond and hydrogen bond in benzaldehyde–CO 2 : characterization via rotational spectroscopy"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dspace.entity.type","Publication"]]