𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio MP2/GIAO/NBO study of the δ-syn-axial effect in 13C NMR spectroscopy

✍ Scribed by A Koch; B Mikhova; E Kleinpeter


Publisher
Elsevier Science
Year
2004
Tongue
English
Weight
158 KB
Volume
694
Category
Article
ISSN
0022-2860

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


DFT–GIAO–NBO and 13C NMR study of the δ-
✍ B. Mikhova; B. Stamboliyska; A. Koch; H. Duddeck; E. Kleinpeter 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 105 KB

## Abstract Six groups of diastereomeric 2,4‐disubstituted adamantanes were studied with DFT–GIAO–NBO (natural orbital analysis) methods. The calculated ^13^C chemical shifts reproduce well the experimental data. It was found that among all diastereomers, those bearing substituents in δ‐__syn__‐axi

Ab initio IGLO study of the syn/anti dep
✍ Ding Jiao; Michael Barfield; Victor J. Hruby 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 494 KB

## Abstract The __syn__/__anti__ dependences of the alkyl ^13^C chemical shifts provide a useful probe of stereochemistry around the amide bonds in peptides and proteins. To investigate these dependences the __ab initio__ IGLO method was used to obtain the ^13^C chemical shielding for the following

Study of stereospecificity of 1H, 13C, 1
✍ Andrei V. Afonin; Dmitry V. Pavlov; Alexander I. Albanov; Ekaterina P. Levanova; 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 210 KB

In the ^1^H and ^13^C NMR spectra of selenophene‐2‐carbaldehyde azine, the ^1^H‐5, ^13^C‐3 and ^13^C‐5 signals of the selenophene ring are shifted to higher frequencies, whereas those of the ^1^H‐1, ^13^C‐1, ^13^C‐2 and ^13^C‐4 are shifted to lower frequencies on going from the __EE__ to __ZZ__ isom

Study of conformations and hydrogen bond
✍ Andrei V. Afonin; Igor A. Ushakov; Dmitry V. Pavlov; Andrei V. Ivanov; Al'bina I 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 173 KB 👁 1 views

## Abstract The ^1^H, ^13^C and ^15^N NMR studies have shown that the __E__ and __Z__ isomers of pyrrole‐2‐carbaldehyde oxime adopt preferable conformation with the __syn__ orientation of the oxime group with respect to the pyrrole ring. The __syn__ conformation of __E__ and __Z__ isomers of pyrrol

Ab initio IGLO studies of the conformati
✍ Michael Barfield 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 411 KB 👁 2 views

Ab initio IGLO (individual gauge for localized molecular orbital) methods of SCF-MO theory were used to extend studies of the conformational dependences of isotropic 13C NMR chemical shifts to n-hexane and three 1-substituted pentanes (X \ CN, OH, F). Isotropic shifts were obtained as a func-XCH 2 C