当前位置：
X-MOL 学术
›
J. Phys. Chem. A
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Compounds with Rare Gas–Selenium/Tellurium Bonds: A Theoretical Investigation on FRgLFn and FRgLFn–1+ (Rg = Kr–Rn, L = Se and Te, n = 1, 3, and 5)
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-05-31 00:00:00 , DOI: 10.1021/acs.jpca.7b12834 Zhuo Zhe Li 1 , An Yong Li 1
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-05-31 00:00:00 , DOI: 10.1021/acs.jpca.7b12834 Zhuo Zhe Li 1 , An Yong Li 1
Affiliation
|
A new type of interesting insertion compounds FRgLFn (Rg = Kr–Rn, L = Se and Te, n = 1, 3 and 5) and ionic FRgLFn–1+ obtained through the insertion of a rare gas atom into the selenium fluorides and tellurium fluorides have been explored theoretically using MP2, CCSD(T), and PBE0 calculations. These predicted species were examined to present the optimized geometries, vibrational modes, molecular properties, thermodynamic and kinetic stabilities and bond nature. The optimized structures are without imaginary frequencies and metastable. In neutral FRgLFn, F–Rg bonds should be of ionic character with large dissociation energy ranging from 150–200 kcal mol–1 that could be best described by F–(RgLFn)+. Rg–L bonds have some covalent character with lower interaction energies within the range 25–40 kcal mol–1. In FRgL+ and FRgLF2+, the bonding nature of the F–Rg and Rg–L bonds are somewhat similar to that of the neutral compounds. In FRgLF4+, the F–Rg bond could be of partial covalent type but the Rg–L bond could be considered as an ionic bond.
中文翻译：
具有稀有气体-硒/碲键的化合物：FRgLF n和FRgLF n -1 +（Rg = Kr–Rn，L = Se和Te，n = 1、3和5）的理论研究
通过将稀有气体原子插入氟化硒中而获得的新型有趣的插入化合物FRgLF n（Rg = Kr–Rn，L = Se和Te，n = 1、3和5）和离子FRgLF n – 1 +从理论上讲，使用MP2，CCSD（T）和PBE0计算了氟化碲。这些预测的物种进行了检查，以提供最佳的几何形状，振动模式，分子性质，热力学和动力学稳定性以及键合性质。优化的结构没有假想的频率并且是亚稳的。在中性FRgLF n中，F–Rg键应具有离子性质，且具有较大的离解能，范围为150–200 kcal mol –1最好用F –（RgLF n）+来描述。Rg–L键具有一定的共价特性，在25–40 kcal mol –1范围内具有较低的相互作用能。在FRgL +和FRgLF 2 +中，F-Rg和Rg-L键的键合性质与中性化合物的键合性质有些相似。在FRgLF 4 +中，F–Rg键可以是部分共价键，但Rg–L键可以视为离子键。
更新日期：2018-05-31
中文翻译：
具有稀有气体-硒/碲键的化合物：FRgLF n和FRgLF n -1 +（Rg = Kr–Rn，L = Se和Te，n = 1、3和5）的理论研究
通过将稀有气体原子插入氟化硒中而获得的新型有趣的插入化合物FRgLF n（Rg = Kr–Rn，L = Se和Te，n = 1、3和5）和离子FRgLF n – 1 +从理论上讲，使用MP2，CCSD（T）和PBE0计算了氟化碲。这些预测的物种进行了检查，以提供最佳的几何形状，振动模式，分子性质，热力学和动力学稳定性以及键合性质。优化的结构没有假想的频率并且是亚稳的。在中性FRgLF n中，F–Rg键应具有离子性质，且具有较大的离解能，范围为150–200 kcal mol –1最好用F –（RgLF n）+来描述。Rg–L键具有一定的共价特性，在25–40 kcal mol –1范围内具有较低的相互作用能。在FRgL +和FRgLF 2 +中，F-Rg和Rg-L键的键合性质与中性化合物的键合性质有些相似。在FRgLF 4 +中，F–Rg键可以是部分共价键，但Rg–L键可以视为离子键。
京公网安备 11010802027423号