𝔖 Bobbio Scriptorium
✦   LIBER   ✦

GIAO/DFT 13C NMR Chemical Shifts of 1,3,4-Thiadiazoles

✍ Scribed by Loghmani-Khouzani, Hossein; Rauckyte, Teresa; Ośmiałowski, Borys; Gawinecki, Ryszard; Kolehmainen, Erkki


Book ID
111913745
Publisher
Taylor and Francis Group
Year
2007
Tongue
English
Weight
125 KB
Volume
182
Category
Article
ISSN
1042-6507

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Remarks on GIAO-DFT predictions of 13C c
✍ Katarzyna Dybiec; Adam Gryff-Keller 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 94 KB

## Abstract Predicting ^13^C chemical shifts by GIAO‐DFT calculations appears to be more accurate than frequently expected provided that: (a) the comparison between experimental and theoretical data is performed using the linear regression method, (b) a sufficiently high level of theory [e.g. B3LYP

GIAO/DFT evaluation of 13C NMR chemical
✍ Wojciech Migda; Barbara Rys 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 154 KB 👁 1 views

## Abstract DFT/B3LYP calculations of the ground‐state conformation of eight cyclic and acyclic acetals are presented and compared with experimental data. Results of single‐point GIAO/DFT calculations at five different levels of theory show that isotropic shieldings need to be empirically scaled to

1H and 13C NMR chemical shift assignment
✍ L. M. Khalilov; A. R. Tulyabaev; V. M. Yanybin; A. R. Tuktarov 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 353 KB

## Abstract The ^1^H and ^13^C NMR chemical shifts of __spiro__‐cycloalkylidene[60]fullerenes were assigned using experimental NMR data and the Density Functional Theory (DFT)–Gauge Independence Of Atomic Orbitals method (GAIO) calculation method in the Perdew Burke Ernzerhof (PBE)/3z approach. The

DFT-GIAO 1H and 13C NMR prediction of ch
✍ Marcelo A. Muñoz; Pedro Joseph-Nathan 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 154 KB 👁 1 views

## Abstract ^1^H and ^13^C NMR chemical shift calculations using the density functional theory–gauge including/invariant atomic orbitals (DFT–GIAO) approximation at the B3LYP/6‐311G++(d,p) level of theory have been used to assign both natural diastereoisomers of 6β‐hydroxyhyoscyamine. The theoretic

DFT-GIAO calculations of 19F NMR chemica
✍ Haruhiko Fukaya; Taizo Ono 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 97 KB

The (19)F NMR shieldings for 53 kinds of perfluoro compounds were calculated by the B3LYP-GIAO method using the 6-31G(d), 6-31+G(d), 6-31G(d,p), 6-31++G(d,p), 6-311G(d,p), 6-311++G(d,p), 6-311G(2d,2p), 6-311++G(2d,2p), 6-311++G(2df,2p), 6-311++G(3d,2p), and 6-311++G(3df,2p) basis sets. The diffuse f

Substituent effects on 13C chemical shif
✍ Daryoush Tahmassebi 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 153 KB 👁 1 views

## Abstract GIAO/HF and DFT methods were utilized to predict the ^13^C chemical shifts of substituted ketenimines. GIAO HF/6–311+G(2d,p) and B3LYP/6–311+G(2d,p) methods were applied on the optimized B3LYP/6–31G(d) geometries and ^13^C chemical shifts of C~α~ and C~β~ of substituted ketenimines were