Naslov
Calculation of NMR Parameters in Carbocation Chemistry

Autori
Siehl, Hans-Ullrich ; Vrček, Valerije

Vrsta, podvrsta i kategorija rada
Poglavlja u knjigama, znanstveni

Knjiga
Calculation of NMR and EPR Parameters: Theory and Applications

Urednik/ci
Kaupp, Martin

Izdavač
Wiley-VCH

Grad
Weinheim

Godina
2004

Raspon stranica
371-395

ISBN
3527307796

Ključne riječi
carbocations, NMR properties, quantum chemical calculations

Sažetak
Calculation of NMR parameters such as chemical shift and spin-spin coupling constants have evolved into an important tool in carbocation chemistry as well as in related fields such as silylenium ion and borane chemistry which are not considered in this chapter. Computational NMR methods have provided detailed information into structure and stabilization modes of carbocations and deeper insights into intriguing questions and long-standing controversies in carbocation chemistry. The ever lasting need for better tools and methods exploring the field has triggered the further development of NMR computational methods. Carbocation chemistry thus serves as a forerunner for a close integration of experimental and computational approaches in all areas of chemistry.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA