Enhancing Intramolecular Chalcogen Interactions in 1-Hydroxy-8-YH-naphthalene Derivatives,The Journal of Physical Chemistry A

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Enhancing Intramolecular Chalcogen Interactions in 1-Hydroxy-8-YH-naphthalene Derivatives
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2017-11-10 00:00:00 , DOI: 10.1021/acs.jpca.7b09678
Goar Sánchez-Sanz ₁ , Cristina Trujillo ₂ , Ibon Alkorta ₃ , José Elguero ₃

Affiliation

Forty-two peri-substituted naphthalene derivatives presenting chalcogen weak interactions were studied. They correspond to O···Y interactions, Y being O, S, and Se. While the O atom bears H or CH₃ substituents (OH and OCH₃ groups), the Y atom is substituted by H, F, and CN to explore the effect of these electron-donating and electron-withdrawing substituents on the chalcogen bond strength. The effect of F and CH₃ substituents on positions ortho/para (2,4,5,7 of the naphthalene ring) was also studied. Optimizations were performed at the MP2/aug-cc-pVDZ, and binding energies were performed at the MP2/aug-cc-pVDZ followed by an MP2/CBS estimation. The main properties studied were geometries, energies (E_b, E_iso, and E_def), the molecular electrostatic potential, electron density shifts, natural bond order E(2) energies, and the relationship between these properties.

中文翻译：

增强1-Hydroxy-8-YH-萘衍生物中的分子内硫属元素相互作用

研究了42种被硫族元素弱相互作用的邻取代萘衍生物。它们对应于O···Y相互作用，Y为O，S和Se。当O原子带有H或CH ₃取代基（OH和OCH ₃基团）时，Y原子被H，F和CN取代，以探索这些给电子和吸电子取代基对硫族元素键强度的影响。还研究了F和CH ₃取代基对邻位/对位（萘环的2,4,5,7）的影响。优化在MP2 / aug-cc-pVDZ处进行，结合能在MP2 / aug-cc-pVDZ处进行，然后进行MP2 / CBS估计。研究的主要特性是几何形状，能量（E _b，E_iso和E _def），分子静电势，电子密度移动，自然键序E（2）能量以及这些属性之间的关系。

更新日期：2017-11-11

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