Dynamic NMR and Theoretical Study of Hindered Internal Rotation about the C-N Bond in 4-(phenyl) acetyl Morpholine

被引：0

作者：

Bazargani, Mahdiye ^{[1
]}

Tafazzoli, Mohsen ^{[1
]}

机构：

[1] Sharif Univ Technol, Dept Chem, Tehran, Iran

来源：

3RD INTERNATIONAL CONFERENCE ON BIOMEDICAL ENGINEERING AND TECHNOLOGY - ICBET 2013 | 2013年 / 7卷

关键词：

Dynamic Nuclear Magnetic Resonance; Gaussian; 98; Program; Rate Constant; 4-(Phenyl) Acetyl Morpholine; BARRIER;

D O I：

10.1016/j.apcbee.2013.08.025

中图分类号：

R318 [生物医学工程];

学科分类号：

0831 ;

摘要：

Variable-temperature 13C NMR spectroscopy is used to investigate barrier of C-N internal rotation in compound 4-(Phenyl) acetyl morpholine, and then with simulation of band shape broadening pattern at coalescence region, rate constants of exchange were obtained for all temperatures. For simulation of line-shape broadening Spin works software (version 3.1) was used, that with two interfaces made possible simulation with two band shape simulator programs, Dynamic Nuclear Magnetic Resonance (DNMR) and MEXICO. For obtaining the thermodynamic activation parameters Gaussian 98 program was used, resulting Delta G(298)(#) G toluene is 68.09 kJ/mol. (C) 2013 The Authors. Published by Elsevier B.V.

引用

页码：145 / 150

页数：6