Is NMR the tool to characterize the structure of C20 isomers?

被引：23

作者：

Romero, AH

Sebastiani, D

Ramírez, R

Kiwi, M

机构：

[1] Pontificia Univ Catolica Chile, Fac Fis, Santiago 6904411, Chile

[2] IPICyT, Adv Mat Dept, San Luis Potosi 78231, Mexico

[3] Max Planck Inst Polymer Res, D-55128 Mainz, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 366卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(02)01555-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We investigate the feasibility of using nuclear magnetic resonance (NMR) chemical shift calculations as a tool to provide structural information for C-20 fullerene type molecules. NMR chemical shifts are extremely sensitive to the local chemical environment of an atom, reflecting unambiguously its bond lengths and angles as well as its hybridization. Thus, they can distinguish between the different isomers that are candidates for the ground state of this molecule. We calculate the NMR shifts for several C-20 isomers and show that NMR constitutes a potential tool to discriminate and identify experimentally a particular C-20 molecular conformation, and also the level of theory which best describes the experimental structure. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：134 / 140

页数：7

共 27 条

[1] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].