Structure and protonation of some indolizine derivatives studied by ab initio MO calculations
Journal of Molecular Structure(2002)
摘要
Some gauge invariant atomic orbitals-coupled-perturbed Hartree–Fock (GIAO-CPHF) calculations were performed for seven indolizine derivatives and their monoprotonated forms. Chemical shift, molecular geometry, and charge distribution data are reported for each molecule. The calculations support the results of nuclear magnetic resonance (NMR) spectroscopy measurements showing that protonation occurs preferentially at N1. The good agreement between the calculated and observed 13C and 15N chemical shifts show that such calculations can be used for chemical shift assignment purposes. Cation structures and probable sites for electrophilic reaction or second protonation are also discussed.
更多查看译文
关键词
Indolizines,Protonation site,Nitrogen nuclear magnetic resonance,Carbon nuclear magnetic resonance,Gauge invariant atomic orbitals-coupled-perturbed Hartree–Fock
AI 理解论文
溯源树
样例
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要