𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theoretical DFT, vibrational and NMR studies of benzimidazole and alkyl derivatives

✍ Scribed by Ricardo Infante-Castillo; Luis A. Rivera-Montalvo; Samuel P. Hernández-Rivera

Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
197 KB
Volume
877
Category
Article
ISSN
0022-2860

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

DFT–GIAO and DFT–NBO studies of the orig
DFT–GIAO and DFT–NBO studies of the origin of 19F NMR shielding effects in alkyl fluorides
✍ William Adcock; Dieter Lünsmann; Juan E. Peralta; Rubén H. Contreras 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 102 KB 👁 2 views

Electron delocalization into the local environment of the Ñuorine nucleus in the anti (1) and syn (2) epimers of 7-norbornenyl Ñuoride, 7-Ñuoronorbornane (3), 7-Ñuoronobornadiene (4) and the equatorial and axial epimers of cyclohexyl Ñuoride (5 and 6, respectively) were studied using the natural bon

Theoretical studies on thiabenzene and i
Theoretical studies on thiabenzene and its fused derivatives: DFT and ab initio computations
✍ M. Z. Kassaee; H. Pirelahi; E. Vessally 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 172 KB

The molecular structures of thiaben- zene (1), 1-thianaphthalene (2), 2-thianaphthalene (3), and 9-thiaanthracene (4) are studied using HF and DFT methods with 6-31+G\* basis set. The nonplanar boat conformers of 1-4, with 6-electrons in their heterocyclic ring, appear more stable than the correspon

DFT studies of the structure, vibrationa
DFT studies of the structure, vibrational and NMR spectra of 2-amino-pyridine betaine monohydrate
✍ M. Szafran; I. Kowalczyk; J. Koput 📂 Article 📅 2005 🏛 Elsevier Science 🌐 English ⚖ 284 KB

Four of the most stable conformers of 2-amino-pyridine betaine (1-carboxymethyl-2-amino-pyridinium inner salt) monohydrates, 2-NH 2 PB$H 2 O, and one anhydrous were analyzed by the B3LYP/6-31G(d,p) calculations and compared with the X-ray data. Two types of optimized conformers can be distinguished:

X-ray and DFT studies of the structure,
X-ray and DFT studies of the structure, vibrational and NMR spectra of 2-amino-pyridine betaine hydrochloride
✍ M. Szafran; I. Kowalczyk; J. Koput; A. Katrusiak 📂 Article 📅 2005 🏛 Elsevier Science 🌐 English ⚖ 338 KB

The effect of hydrogen bonding, inter-and intramolecular electrostatic interactions on the conformation of 2-amino-pyridine betaine hydrochloride (1-carboxymethyl-2-amino-pyridinium chloride), 2-NH 2 PBH/Cl(c), in the crystal and its isolated molecules has been studied by X-ray diffraction, FT-IR, R