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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Experimental and theoretical studies on carbon-nitrogen clusters C2nN7-
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Experimental and theoretical studies on carbon-nitrogen clusters C2nN7-

机译：碳氮团簇C2nN7-的实验和理论研究

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C(2)nN(7)(-) cluster ions are produced by laser ablating on the K-3[Fe(CN)(6)] sample. DFT calculations have been performed for these cluster anions. Various isomeric structures of these clusters are optimized and their energies are compared to find the most stable isomers. The most stable structure for C8N7- is similar to that of adenine by theoretical calculation, which is in agreement with the collision-induced dissociation ( CID) experimental results. With the increasing even numbers of C atoms from 8 to 16, the N atoms in the double-ring structure are gradually substituted by C atoms from the six-membered ring to the five-membered ring. All these C(2)nN(7)(-) (n = 3-9) clusters exhibit planar aromatic characters. The energy difference and incremental binding energy analyses show that C(2)nN(7)(-) (n = 4-8) clusters are more stable than C6N7- and C18N7-, which are consistent with the observed mass spectrum.
机译：通过在K-3 [Fe（CN）（6）]样品上进行激光烧蚀产生C（2）nN（7）（-）簇离子。已对这些簇状阴离子进行了DFT计算。优化了这些簇的各种异构体结构，并比较了它们的能量以找到最稳定的异构体。通过理论计算，C8N7-的最稳定结构类似于腺嘌呤，这与碰撞诱导解离（CID）实验结果一致。随着C原子的偶数从8增加到16，双环结构中的N原子逐渐从六元环到五元环被C原子取代。所有这些C（2）nN（7）（-）（n = 3-9）簇均表现出平面芳族特征。能量差和增量结合能分析表明，C（2）nN（7）（-）（n = 4-8）簇比C6N7-和C18N7-更稳定，这与观察到的质谱一致。

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