Determination of the rα structure of thiophene by combined analysis of electron diffraction, liquid crystal NMR and rotational data

Theoretical Survey of the Thiophene Hydrodesulfurization Mechanism on Clean and Single-Sulfur-Atom-Modified MoP(001)

“…This calculated lattice constant was subsequently used in all calculations to maintain a true energy minimum with respect to the bulk MoP reference state. Under the current computational conditions, the calculated geometrical parameters of the gas-phase thiophene are almost the same as the experimental values (the largest difference is less than 0.02 Å) . The adsorption energy for S at the most stable hcp site on clean MoP(001) was calculated to be 6.47 eV, compared with the value of 6.71 eV calculated using the GGA-RPBE functional with a basis set of double numerical plus d functions in the DMol 3 code .…”

“…Under the current computational conditions, the calculated geometrical parameters of the gasphase thiophene are almost the same as the experimental values (the largest difference is less than 0.02 Å). 45 The adsorption energy for S at the most stable hcp site on clean MoP(001) was calculated to be 6.47 eV, compared with the value of 6.71 eV calculated using the GGA-RPBE functional with a basis set of double numerical plus d functions in the DMol 3 code. 36 Other test calculations (see section S1) further confirmed that the model, convergence criteria, and methodology we employed are appropriate and the ZPE corrections are not necessary in the present study.…”

Recommended vapor pressures for thiophene, sulfolane, and dimethyl sulfoxide

“…The symmetry of its overall rotation was C 2v with symmetry number = 2. The molecular structure calculated using the B3LYP/6-311 + G(2df, p) is in good agreement with that determined experimentally [36][37][38][39][40] and is given in Table S1. The principal moments of inertia used for the calculation of the contributions of the general rotation were I A = 1.042 × 10 −45 kg m 2 , I B = 1.549 × 10 −45 kg m 2 , and I C = 2.591 × 10 −45 kg m 2 .…”

Determination of the semiexperimental equilibrium structure of 2-acetylthiophene in the presence of methyl internal rotation and substituent effects compared to thiophene

“…55,56 Later, the zero-point average r α structure was obtained by a combined analysis of electron diffraction, liquid crystal NMR and rotational data. 57 The semiexperimental equilibrium structure r e determined from electron diffraction data in combination with experimental rotational constants and ab initio force field 58 is also shown in Table 7. In 2015, Penocchio et al reported the r SE e structure derived from microwave data using a cubic force field of B2PLYP/cc-pVTZ quality, 59 see Table 7.…”