𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Effects of protonation on electron densities in nitrogen heterocyclic molecules

✍ Scribed by W. Adam; A. Grimison; G. Rodríguez


Publisher
Elsevier Science
Year
1967
Tongue
French
Weight
586 KB
Volume
23
Category
Article
ISSN
0040-4020

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Density functional calculations on heter
✍ Péter Mátyus; Kaoru Fuji; Kiyoshi Tanaka 📂 Article 📅 1994 🏛 Elsevier Science 🌐 French ⚖ 557 KB

Density functional calculations at LSD. NLSDl6-3lG\*. DZVP2 levels were performed on asoles. arines and their protona~edfonns. Geometries and dipole moments were well described by both global bases. ## Energies obtained at NLSD(BP)IDzVP2 level are reasonably comparable with high level ab initio and

Interpretation of vicinal proton–proton
✍ Ernesto Sánchez-Mendoza; Jesús Hernández-Trujillo 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 241 KB

## Abstract The indirect vicinal proton–proton coupling constants for pyrrole, furan, thiophene and 15 related heteroaromatic compounds were calculated using the Khon–Sham approximation. An analysis of the four Ramsey contributions to the coupling constants was carried out showing that the Fermi co

The effect of electron correlation on th
✍ Russell J. Boyd; Liang-Chen Wang 📂 Article 📅 1989 🏛 John Wiley and Sons 🌐 English ⚖ 780 KB

The topological properties of the electron density and the properties of a n atom in a molecule are calculated by means of second-order Mgller-Plesset perturbation theory (MP2) and compared with the results of configuration interaction calculations (CI2) which include all single and double substitut