Neutron powder-profile study of chlorofluoromethane.
The crystal structure of chlorofluoromethane, CH(2)ClF, has been determined at 100 and 30 K using indexing, packing considerations and Rietveld refinement of neutron powder profiles. There is only one phase, in monoclinic space group P2(1) and with two molecules in the unit cell occupying general positions. The structure has close packing in several directions and there are weak hydrogen bonds forming zigzag chains.
The adsorption of chlorofluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study
ABSTRACT The feasibility of detecting the chlorofluoromethane (CFM) onto the outer surface of pristine silicon carbide nanotube (SiCNT), as well as its germanium doped structures (SiCGeNT), was carefully evaluated. Density functional theory level of study using the PBE0 functional together with a 6-311G(d) basis set has been used. Subsequently, the B3LYP, CAM-B3LYP, ωB97XD, and M06-2X functionals with a 6-311G(d) basis set were also employed to consider the single point energies. Natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) were implemented by using the PBE0/6-311G(d) method. The total density of states (TDOSs), Wiberg bond index (WBI), natural charge, natural electron configuration, donor–acceptor natural bond orbital interactions, and the second-order perturbation energies are performed to explore the nature of the intermolecular interactions. All results denote that by adsorbing of the gas molecule onto the surface of the considered nanostructures, the intermolecular interactions are of the type of strong physical adsorption. It was revealed that the sensitivity of the adsorption will be increased when the gas molecule interacts with decorated nanotubes and decrease the HOMO-LUMO band gap; therefore, the change of electronic properties can be used to design suitable nanosensors to detect CFM gas.
Microwave l-type resonance transitions of the v6 = 1 state in CHF3 and CDF3: Accidental degeneracy and molecular structure
Abstract Observations of the direct l -type resonance transitions in the microwave spectrum of the v 6 = 1 state of CHF 3 and CDF 3 have been extended to J = 37. Accidental degeneracies were found between J = 34, K = 3 and 0 in both molecules enabling the C rotational constants of CHF 3 and CDF 3 to be determined, using 118 observed frequencies for CHF 3 and 104 for CDF 3 . After suitable correction the B and C rotational constants were used to determine the r 0 , r 2 , and r e structures for CHF 3 and CDF 3 . The equilibrium structure was determined to be CH = 1.091 ± 0.014 A , CF = 1.3284 ± 0.0031 A and ∠FCF = 108.58 ± 0.34°.