ESCA spectra and molecular charge distributions for some pyrimidine and purine bases
ESCA spectra and molecular charge distributions for some pyrimidine and purine bases
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DOI：
10.1139/v78-252
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发表时间：
1978-06
影响因子：
1.1
通讯作者：
J. Peeling;F. Hruska;N. McIntyre
中科院分区：
文献类型：
--
作者：
J. Peeling;F. Hruska;N. McIntyre
用电子能谱法对一系列嘧啶和嘌呤碱基进行了实验研究。根据已知的取代基对核心电子结合能的影响，对光谱中的各个组分峰进行了分配。分子中所有核心能级的结合能为确定分子电荷分布提供了足够的数据。所得结果与CNDO/2分子轨道形式理论确定的原子电荷值相吻合。
A series of pyrimidine and purine bases bas been studied experimentally by electron spectroscopy for chemical analysis. Individual component peaks in the spectra were assigned on the basis of known substituent effects on core electron binding energies. Binding energies for all the core levels in the molecules provide sufficient data to determine the molecular charge distributions. The results compare favourably with atomic charges determined theoretically in the CNDO/2 molecular orbital formalism.