✦ LIBER ✦

Molecular orbital theory of carbon NMR chemical shifts

✍ Scribed by R. Ditchfield; D.P. Miller; J.A. Pople

Publisher: Elsevier Science
Year: 1970
Tongue: English
Weight: 253 KB
Volume: 6
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(70)85229-0

No coin nor oath required. For personal study only.

✦ Synopsis

Carbon NMFI chemical shifta are calculated for a group of polyatomic molecules using ab initio moIecular orbital theory with a basis of contracted gauesian functions. The results are overall ia good agreement with experimental values.

📜 SIMILAR VOLUMES

On molecular orbital theories of NMR che

On molecular orbital theories of NMR chemical shifts

✍ R. Ditchfield 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 312 KB

Carbon and proton NhfR chemical shifts are calculated for some small polyntomic molecules using ab-initio rnolecu!nr orbital theory with a minimal basis set of gauge invaiant atomic orbit& (GWO). The results are compared with those obtained without gauge factor!; and both sets of calculated values a

Reaction field spectral shifts with semi

Reaction field spectral shifts with semiempirical molecular orbital theory

✍ Gregory J. Tawa; Richard L. Martin; Lawrence R. Pratt 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 197 KB

A macroscopic solution polarization free-energy functional is combined with semiempirical molecular orbital theory to study shifts of electronic absorption energies for several molecules in solution. The present method requires calculation of the induced electrostatic potential on the van der Waals

Monte Carlo simulation of carbon gasific

Monte Carlo simulation of carbon gasification using molecular orbital theory

✍ Takashi Kyotani; Ken-ichi Ito; Akira Tomita; Ljubisa R. Radovic 📂 Article 📅 1996 🏛 American Institute of Chemical Engineers 🌐 English ⚖ 493 KB 👁 1 views

Carbon-13 NMR chemical shift assignment

Carbon-13 NMR chemical shift assignment of neoflavonoids

✍ Giuliano Delle Monache; Irene Messana; Bruno Botta; Eszter Gács-Baitz 📂 Article 📅 1989 🏛 John Wiley and Sons 🌐 English ⚖ 268 KB

How 77Se NMR Chemical Shifts Originate f

How 77Se NMR Chemical Shifts Originate from Pre-α, α, β, and γ Effects: Interpretation Based on Molecular Orbital Theory

✍ Waro Nakanishi; Satoko Hayashi; Masahiko Hada 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 378 KB

## Abstract Plain rules founded in a theoretical background are presented that can be used to determine the structure of selenium compounds on the basis of __δ__(Se) data and to predict __δ__(Se) data from a given structure with satisfactory accuracy. As a first step to establish such rules, the or

Thermochemical interpretation of ESCA ch

Thermochemical interpretation of ESCA chemical shifts using semi-empirical molecular orbital methods

✍ D.C. Frost; F.G. Herring; C.A. McDowell; I.S. Woolsey 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 575 KB

The ESCA chemical shifts of carbon and nitrogen in a variety of chemical ekironments have been calculated from the energy difference (aE) between the pgent molecule and the isoelectronic nitrogen and oxygen containiiv& Lotions using the hIINDO/I valence electron SCF MO method. For the case of carbo