𝔖 Bobbio Scriptorium
✦   LIBER   ✦

On the structure, lattice energy and 14N nuclear quadrupole coupling constant of solid HCN

✍ Scribed by Peter L. Cummins; George B. Bacskay; Noel S. Hush; Bo Jönsson

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
658 KB
Volume
145
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

The results of electrostatic calculations of the lattice energies of crystals formed from linear hydrogen-bonded chains of HCN molecules are reported. Two types of crystal structures are considered: one in which the chains are aligned with their dipole moments parallel, and the second where alternate chains are aligned antiparallel to each other. The present calculations strongly favour the antiparallel structure, in direct contrast with the parallel structure proposed on the basis of an early X-ray diffraction study. The results of the current calculations are also at variance with those of an earlier lattice energy calculation on the parallel structure. Theoretical estimates of the difference between the gas and solid phase 14N quadrupole coupling constants and hence rms librational amplitudes in solid HCN have been obtained. The results appear to be more consistent with the experimentally observed shifts if the antiparallel structure is assumed.

📜 SIMILAR VOLUMES

The microwave spectrum, structure, dipol
The microwave spectrum, structure, dipole moment, and 14N nuclear quadrupole coupling constant of acetonitrile-N-oxide
✍ P.B. Blackburn; R.D. Brown; F.R. Burden; J.G. Crofts; I.R. Gillard 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 244 KB

The microwave spectrum of acetonitrile N-oxide shows that the molecule is a symmetric top. The spectrum of the common isotopic species, both 1% species. the 15N and 180 species have been assigned leading to the r, geometry of all heavy atoms. The nitrogen quadrupofe coupling cehstant is found to be

Calculation of 14N and 33S Quadrupole Co
Calculation of 14N and 33S Quadrupole Coupling Constants on Optimized Molecular Structures of Thiazole
✍ William C Bailey 📂 Article 📅 2001 🏛 Elsevier Science 🌐 English ⚖ 80 KB

14 N and 33 S nuclear quadrupole coupling constants have been calculated for optimized molecular structures of thiazole. For nitrogen, the B3PW91/6-311+G (df, pd) model was used to calculate of the electric field gradients, and for sulfur, the B3LYP/6-311G (3df, 3p) model. The best results are obtai

The impact of excitation frequency on th
The impact of excitation frequency on the nuclear modulation of electron spin echoes: 14N hyperfine and quadrupole interactions of DPPH in disordered solids
✍ Heather L. Flanagan; David J. Singel 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 645 KB

Electron spin-echo envelope modulations of DPPH in glassy and polycrystalline solids at 100 K have been measured at 4.6 and 9.1 GHz electron spin excitation frequencies. 14N hyperfine and quadrupole coupling parameters have been evaluated through comparison of the experimental data waveforms and the