量子力学计算、碱性和晶体结构：通向氮杂薁金属配合物的途径。
Quantum mechanics calculations, basicity and crystal structure: the route to transition metal complexes of azahelicenes.
机构信息
INSTM R.U. and Dipartimento di Ingegneria Industriale, Università di Bergamo, Viale Marconi 5, 24044 Dalmine BG, Italy.
出版信息
Molecules. 2012 Jan 5;17(1):463-79. doi: 10.3390/molecules17010463.
Abstract
Quantum mechanics density functional calculations provided gas-phase electron distributions and proton affinities for several mono- and diaza[5]helicenes; computational results, together with experimental data concerning crystal structures and propensity to methylation of the nitrogen atom(s), provide a basis for designing azahelicene complexes with transition metal ions.
摘要
量子力学密度泛函计算提供了几种单氮杂[5]薁和二氮杂[5]薁的气相电子分布和质子亲和势；计算结果以及有关晶体结构和氮原子甲基化倾向的实验数据为设计具有过渡金属离子的氮杂薁配合物提供了基础。
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