{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Stephens SL"],"funding":["Engineering and Physical Sciences Research Council"],"pagination":["18971-7"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC5044702"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["18(28)"],"pubmed_abstract":["The new compound H3PAgI has been synthesized in the gas phase by means of the reaction of laser-ablated silver metal with a pulse of gas consisting of a dilute mixture of ICF3 and PH3 in argon. Ground-state rotational spectra were detected and assigned for the two isotopologues H3P(107)AgI and H3P(109)AgI in their natural abundance by means of a chirped-pulse, Fourier-transform, microwave spectrometer. Both isotopologues exhibit rotational spectra of the symmetric-top type, analysis of which led to accurate values of the rotational constant B0, the quartic centrifugal distortion constants DJ and DJK, and the iodine nuclear quadrupole coupling constant χaa(I) = eQqaa. Ab initio calculations at the explicitly-correlated level of theory CCSD(T)(F12*)/aug-cc-pVDZ confirmed that the atoms PAg-I lie on the C3 axis in that order. The experimental rotational constants were interpreted to give the bond lengths r0(PAg) = 2.3488(20) Å and r0(Ag-I) = 2.5483(1) Å, in good agreement with the equilibrium lengths of 2.3387 Å and 2.5537 Å, respectively, obtained in the ab initio calculations. Measures of the strength of the interaction of PH3 and AgI (the dissociation energy De for the process H3PAgI = H3P + AgI and the intermolecular stretching force constant FPAg) are presented and are interpreted to show that the order of binding strength is H3PHI < H3PICl < H3PAgI for these metal-bonded molecules and their halogen-bonded and hydrogen-bonded analogues."],"journal":["Physical chemistry chemical physics : PCCP"],"pubmed_title":["H3PAgI: generation by laser-ablation and characterization by rotational spectroscopy and ab initio calculations."],"pmcid":["PMC5044702"],"funding_grant_id":["EP/G026424/2","EP/G026424/1"],"pubmed_authors":["Walker NR","Legon AC","Tew DP","Stephens SL"],"additional_accession":[]},"is_claimable":false,"name":"H3PAgI: generation by laser-ablation and characterization by rotational spectroscopy and ab initio calculations.","description":"The new compound H3PAgI has been synthesized in the gas phase by means of the reaction of laser-ablated silver metal with a pulse of gas consisting of a dilute mixture of ICF3 and PH3 in argon. Ground-state rotational spectra were detected and assigned for the two isotopologues H3P(107)AgI and H3P(109)AgI in their natural abundance by means of a chirped-pulse, Fourier-transform, microwave spectrometer. Both isotopologues exhibit rotational spectra of the symmetric-top type, analysis of which led to accurate values of the rotational constant B0, the quartic centrifugal distortion constants DJ and DJK, and the iodine nuclear quadrupole coupling constant χaa(I) = eQqaa. Ab initio calculations at the explicitly-correlated level of theory CCSD(T)(F12*)/aug-cc-pVDZ confirmed that the atoms PAg-I lie on the C3 axis in that order. The experimental rotational constants were interpreted to give the bond lengths r0(PAg) = 2.3488(20) Å and r0(Ag-I) = 2.5483(1) Å, in good agreement with the equilibrium lengths of 2.3387 Å and 2.5537 Å, respectively, obtained in the ab initio calculations. Measures of the strength of the interaction of PH3 and AgI (the dissociation energy De for the process H3PAgI = H3P + AgI and the intermolecular stretching force constant FPAg) are presented and are interpreted to show that the order of binding strength is H3PHI < H3PICl < H3PAgI for these metal-bonded molecules and their halogen-bonded and hydrogen-bonded analogues.","dates":{"release":"2016-01-01T00:00:00Z","publication":"2016 Jul","modification":"2025-04-18T18:37:18.626Z","creation":"2019-03-27T02:25:36Z"},"accession":"S-EPMC5044702","cross_references":{"pubmed":["27354204"],"doi":["10.1039/c6cp03512d"]}}