Perlin Amir L, Wolff Wania, Oliveira Ricardo R
Chemistry Institute, Federal University of Rio de Janeiro, Rio de Janeiro, RJ 21941-909, Brazil.
Physics Institute, Federal University of Rio de Janeiro, Rio de Janeiro, RJ 21941-909, Brazil.
J Phys Chem A. 2023 Mar 23;127(11):2481-2488. doi: 10.1021/acs.jpca.2c09098. Epub 2023 Mar 13.
The relative stability of pyrrole derivatives were investigated by applying a global minimum (GM) search for the low-lying energy structures of CHN ( = 3-5) clusters at neutral, anionic, and cationic states. Several low-energy structures, previously not reported, were identified. The present results reveal a preference for cyclic and conjugated systems for the CHN and CHN compounds. In particular, the structures of the cationic and neutral CHN species are different from the anionic ones. For the neutrals and cations, cumulenic carbon chains were found, while for the anions, conjugated open chains were obtained. Of particular relevance, the GM candidates CHN and CHN are different from those reported previously. For the most stable structures, infrared spectra were simulated and the main vibrational bands were assigned. Also, a comparison with available laboratory data was done aiming to corroborate with experimental detection.
通过对处于中性、阴离子和阳离子状态的CHN（n = 3 - 5）团簇的低能量结构进行全局最小值（GM）搜索，研究了吡咯衍生物的相对稳定性。确定了几个以前未报道过的低能量结构。目前的结果表明，CHN和CHN化合物倾向于环状和共轭体系。特别是，阳离子和中性CHN物种的结构与阴离子的不同。对于中性和阳离子，发现了累积烯碳链，而对于阴离子，则得到了共轭开链。特别相关的是，GM候选物CHN和CHN与先前报道的不同。对于最稳定的结构，模拟了红外光谱并指定了主要振动带。此外，还与现有的实验室数据进行了比较，旨在与实验检测结果相佐证。
