Chemphyschem: a European journal of chemical physics and physical chemistry 17(8): 1154-1158, 2016Ī monomeric complex of ammonia and cuprous chloride: H3N⋯CuCl isolated and characterised by rotational spectroscopy and ab initio calculations. Geometry of an Isolated Dimer of Imidazole Characterised by Rotational Spectroscopy and Ab Initio Calculations. Molecular geometries and other properties of H 2 O⋯AgI and H 3 N⋯AgI as characterised by rotational spectroscopy and ab initio calculations. a 119(37): 9636-9643, 2015Ĭhanges in the geometries of C₂H₂ and C₂H₄ on coordination to CuCl revealed by broadband rotational spectroscopy and ab-initio calculations.
Journal of Chemical Physics 137(17): 174302, 2012Īn Isolated Complex of Ethyne and Gold Iodide Characterized by Broadband Rotational Spectroscopy and Ab initio Calculations.
C2h2 molecular geometry free#
The spectra of the (107)Ag(13)C(13)CH and (109)Ag(13)C(13)CH isotopologues of free silver acetylide are also measured for the first time allowing the geometry of the AgCCH monomer to be examined in greater detail than previously.ĭistortion of ethyne on formation of a π complex with silver chloride: C2H2⋯Ag-Cl characterised by rotational spectroscopy and ab initio calculations. Ab initio calculations of the re geometry at the CCSD(T)(F12(*))/ACVTZ level of theory are consistent with the experimental results. A value of 59(4) N m(-1) is determined for the intermolecular force constant, kσ, confirming that the complex is significantly more strongly bound than hydrogen and halogen-bonded analogues. The results thus reveal that the geometry of C2H2 changes measurably on coordination to AgCCH. This distortion of the linear geometry of C2H2 involves the hydrogen atoms moving away from the silver atom within the complex. The r(HC≡CH) parameter representing the bond distance separating the two carbon atoms and the angle, ∠(CCH), each defined within the C2H2 sub-unit, are determined to be 1.2200(24) Å and 186.0(5)°, respectively. In the r0 geometry, the distance of the Ag atom from the centre of the triple bond in C2H2 is 2.2104(10) Å. The geometry is planar, C2v and T-shaped in which the C2H2 sub-unit comprises the bar of the "T" and binds to the metal atom through its π electrons. Rotational, A0, B0, C0, and centrifugal distortion ΔJ and ΔJK constants are determined for all isotopologues of C2H2⋅⋅⋅AgCCH studied. The complex is generated through laser ablation of a silver target in the presence of a gas sample containing 1% C2H2, 1% SF6, and 98% Ar undergoing supersonic expansion. The rotational spectra of six isotopologues of a complex of ethyne and silver acetylide, C2H2⋅⋅⋅AgCCH, are measured by both chirped-pulse and Fabry-Perot cavity versions of Fourier-transform microwave spectroscopy. Distortion of ethyne on coordination to silver acetylide, C2H2⋅⋅⋅AgCCH, characterised by broadband rotational spectroscopy and ab initio calculations