✦ LIBER ✦

Experimental and ab initio computational studies of self-association: 2-aminopyridine and 3-aminopyridine

✍ Scribed by A.S.F Boyd; M.J Frost; N.M Howarth

Publisher: Elsevier Science
Year: 2004
Tongue: English
Weight: 202 KB
Volume: 688
Category: Article
ISSN: 0022-2860
DOI: 10.1016/j.molstruc.2003.10.006

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Synthesis and spectroscopic study of ami

Synthesis and spectroscopic study of aminals derived from 2-aminopyridine and 3-aminopyridine

✍ I. Iriepa; A. Lorente; E. Galvez; P. Rubio; F. Florencio; S. Garcia-Blanco 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 198 KB

Experimental and ab initio calculational

Experimental and ab initio calculational studies on 2,3-diketo-benzopiperazine

✍ Fang-Fang Jian; Pu-Su Zhao 📂 Article 📅 2004 🏛 Elsevier Science 🌐 English ⚖ 174 KB

Spectroscopic and Computational Study of

Spectroscopic and Computational Study of Ligand Photodissociation from [Ru(dipyrido[3,2-a:2′,3′-c]phenazine)(4-aminopyridine)4]2+

✍ Tiziana Ruiu; Claudio Garino; Luca Salassa; Ana M. Pizarro; Carlo Nervi; Roberto 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 653 KB

Combined ab initio computational and exp

Combined ab initio computational and experimental multinuclear solid-state magnetic resonance study of phenylphosphonic acid

✍ Christel Gervais; Mickaël Profeta; Vincent Lafond; Christian Bonhomme; Thierry A 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 823 KB

## Abstract ^1^H, ^13^C, ^17^O and ^31^P NMR parameters, including chemical shift tensors and quadrupolar parameters for ^17^O, were calculated for phenylphosphonic acid, C~6~H~5~PO(OH)~2~, under periodic boundary conditions. The results are in very good agreement with experimental data and permit

Clustering of NO2− with nitrous acid mol

Clustering of NO2− with nitrous acid molecules: Experimental and ab initio MO studies

✍ S. Włodek; H. Wincel 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 526 KB

The gas-phase equilibria NO;.(HONO), \_, + HONO# NO?(HONO), were measured in a high-prrssurc mass spcctromc-1cr between 240 and 350 I(. The following enthalpy channgcs were detcrmined:A.H:,1 = -31. aHy.2 = -21.6 and A$ 3 = -20.3 kcal/mol. These results are discussed in rchtion to the structures of N

Complete basis set and Gaussian-2 ab ini

Complete basis set and Gaussian-2 ab initio computational studies of planar Hückel and Möbius aromatic hydrogen clusters

✍ Branko S. Jursic 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 159 KB

Energies for highly symmetric cyclic hydrogen clusters H with D n nh Ž . Ž . symmetry were evaluated with Gaussian-2 G2 and quadratic complete basis set CBSQ ab initio approaches. The energies were compared with linear hydrogen clusters as well as with their energies of formation from hydrogen and c