𝔖 Bobbio Scriptorium
✦   LIBER   ✦

GIAO-CHF calculations of NMR chemical shifts for some N,N-dimethylacetamide derivatives using optimized geometries

✍ Scribed by Karol Jackowski; Andrzej Leś

Book ID
113258226
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
398 KB
Volume
331
Category
Article
ISSN
0166-1280

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

GIAO NMR calculations for carbazole and
GIAO NMR calculations for carbazole and its N-methyl and N-ethyl derivatives. Comparison of theoretical and experimental 13C chemical shifts
✍ Teobald Kupka; Grazyna Pasterna; Maria Jaworska; Aglaia Karali; Photis Dais 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 133 KB 👁 1 views

High-level ab initio calculations were performed at the restricted Hartree-Fock (RHF) level of theory on carbazole and its N-methyl and N-ethyl derivatives. Single-point gauge-invariant atomic orbitals (SP GIAO) RHF NMR calculations on ab initio RHF optimized geometries were performed. The 6-31G\* a

Synthesis and GIAO NMR calculations for
Synthesis and GIAO NMR calculations for some new 4,5-dihydro-1H-1,2,4-triazol-5-one derivatives: comparison of theoretical and experimental 1H and 13C chemical shifts
✍ Haydar Yüksek; Ozlem Gürsoy; Ismail Cakmak; Muzaffer Alkan 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 85 KB

## Abstract Four novel 3‐alkyl(aryl)‐4‐(4‐methoxycarbonylbenzylidenamino)‐4,5‐dihydro‐1__H__‐1,2,4‐triazol‐5‐ones (**2**) were synthesized by the reactions of 3‐alkyl(aryl)‐4‐amino‐4,5‐dihydro‐1__H__‐1,2,4‐triazol‐5‐ones (**1**) with methyl 4‐formylbenzoate and characterized by elemental analyses a

Electrophilic and oxidative chemistry of
Electrophilic and oxidative chemistry of pyrene and its non-alternant isomers: theoretical (DFT, GIAO-NMR, NICS) study of protonation carbocations and oxidation dications from pyrene, azupyrene (dicyclopenta[ef,kl]heptalene) and dicyclohepta[ed,gh]pentaleneElectronic supplementary information (ESI) available: Table S1: Electronic energies (E), zero point energies (ZPE) and Gibbs free energies (G) obtained from DFT calculations for the studied molecules and cations at B3LYP/6-31G(d) level. Figs. S1, S8 and S10 and Tables S2?S14: Optimized structures and Cartesian coordinates for 1, 1aH+, 1bH22+, 12+, 2, 2aH+, 2aH22+, 22+, 3, 3cH+, 3eH22+ and 32+. Figs. S2, S3 and S4: Computed 13C NMR chemical shifts and NPA-derived charges for 1aH+, 122+ and 12+. Fig. S5: Experimental 13C NMR chemical shifts for 1aH+ and 12+. Figs. S6, S7, and S12: HOMO?LUMO forms in the oxidation dications. Figs. S9 and S11: Bond-lengths in X-ray derived and computed structures for 2 and 3. See http://www.rsc.org/suppdata/ob/b4/b405009f/
✍ Okazaki, Takao; Laali, Kenneth K. 📂 Article 📅 2004 🏛 Royal Society of Chemistry 🌐 English ⚖ 409 KB