化学
直接的
分子
键离解能
单一债券
键能
计算化学
共轭体系
粘结长度
债券定单
性格(数学)
化学物理
结晶学
原子物理学
群(周期表)
聚合物
物理
数学
有机化学
单重态
激发态
几何学
作者
Eero J. J. Korpela,Jhonatas R. Carvalho,Hans Lischka,Miklós Kertész
标识
DOI:10.1021/acs.jpca.3c01209
摘要
A number of conjugated molecules are designed with extremely long single C-C bonds beyond 2.0 \r{A}. Some of the investigated molecules are based on analogs to the recently discovered molecule by Kubo et al. These bonds are analyzed by a variety of indices in addition to their equilibrium bond length including the Wiberg bond index, bond dissociation energy (BDE), and measures of diradicaloid character. All unrestricted DFT calculations indicate no diradical character supported by high-level multireference calculations. Finally, NFOD was computed through fractional orbital density (FOD) calculations and used to compare relative differences of diradicaloid character across twisted molecules without central C-C bonding and those with extremely elongated C-C bonds using a comparison with the C-C bond breaking in ethane. No example of direct C-C bonds beyond 2.4 \r{A} are seen in the computational modeling, however, extremely stretched C-C bonds in the vicinity of 2.2 \r{A} are predicted to be achievable with a BDE of 15-25 kcal/mol.
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