stability of the ;-; stacking interactions in the substituted-coronene||cyclooctatetraene complexes wasstudied using the computational quantum chemistry methods (where || denotes ;–; stackinginteraction, and substituted-coronene is coronene which substituted with four similar x groups; x =oh, sh, h, f, cn, and no). there are meaningful correlations between changes of geometricalparameters and t...

Stabilizations and atomic level quadrupole coupling constant (CQ) properties have been investigated for graphene–like monolayers (G–monolayers) of boron nitride (BN), boron phosphide (BP), aluminum nitride (AlN), and aluminum phosphide (AlP) structures. To this aim, density functional theory (DFT) calculations have been performed to optimize the model structures and also to evaluate the CQ para...

MP2 calculations with cc-pVTZ basis set were used to analyze intermolecular interactions in F3CX···YLi···NCCN and F3CX···NCCN···LiY triads (X = Cl, Br; Y = CN, NC) which are connected via halogen and lithium bonds. Those complexes with the role of LiY as halogen acceptor and lithium donor show cooperativity with energy values ranging between -1.97 and -2.92 kJ mol...

The NQR-spectrum of 127I in orthoperiodic acid, H 5 I0 6 , has been studied on powder samples in the temperature range 77 K T 398 K. The resonance frequencies vx of the transition i n ( ± 3 / 2 ) ^ m ( ± l / 2 ) are 45.248 + 0.005 MHz (77 K) and 4 4 . 9 7 6 ± 0 . 0 0 5 MHz (296 K ) . For the transition TO(±5/2) ^ I t o ( ± 3 / 2 ) the resonance frequencies v2 are 8 3 . 4 7 8 ± 0 . 0 0 5 MHz (77...

*Correspondence: M. R. Tarbutt, Blackett Laboratory, Centre for Cold Matter, Imperial College London, Prince Consort Road, London SW72AZ, UK e-mail: [email protected] The simple structure of the BH molecule makes it an excellent candidate for direct laser cooling. We measure the branching ratios for the decay of the A1 (v ′ = 0) state to vibrational levels of the ground state, X1 +, and ...

Cyanobenzenes have recently been suggested as good candidates for the detection of aromatic molecules in interstellar space [1–3], partly due to their large dipole moments. The simplest molecule from this class is benzonitrile (C6H5CN), which might be detectable, for example, in the proto-planetary nebula CRL 618 [1, 2]. These predictions are based on an assumed abundance of 10 and a dipole mom...

The deuteron, N N analyzing powers A y , and the singlet scattering length show great sensitivity to the πN N coupling constant g π. While the pp A y data favor g 2 π /4π ≤ 13.6, the np A y data and the deuteron quadrupole moment imply g 2 π /4π ≥ 14.0. The two diverging values could be reconciled by the assumption of (substantial) charge-splitting of g π. However, the established theoretical e...

35Cl NMR spectra were measured using the highest-temperature solid phase of n-CxH(2x+1) NH3Cl and n-CxH(2x+1)ND3Cl (x= 5−10). The observed quadrupole coupling constants (e2Qqh−1) decreased upon heating in this phase, and significant frequency differences of ca. 20 – 30 kHz were detected between the -NH3 and -ND3 analogs. In the low-temperature range of this phase, the observed e2Qqh−1 values fo...

High-resolution solid state N M R spectroscopy of quadrupolar nuclei (preferentially n B and A1) has been employed to study the microstructure of glasses. Importance has been attached to the extraction of the fundamental N M R parameters like chemical shift, quadrupole coupling constant etc., from the spectra, first of all by applying satellite transition spectroscopy. Exemplary results are rep...

The microwave spectra of CF3CN, CH2FCN, CHDFCN, CD2FCN and CHF2CN have been measured and analysed. The nuclear quadrupole hyperfine splittings due to N have been measured by Microwave Fourier Transform spectroscopy. The nuclear quadrupole coupling constants, transformed to the bonding axis systems of the C C = N groups, are shown to be in accord with structural predictions of the p-electron pop...