## Abstract Single crystals of 5โ(4โchlorophenyl)โ2,2โdimethylโ3โ(1,2,4โtriazolโ1โylmethyl)โpentomโ3โol (tebuconazole) were obtained in toluene. The singleโcrystal Xโray diffraction studies showed that it crystallized in the monoclinic system, with space group __P__2(1)__/c__ and crystal parameter
Theoretical study on the molecular structures and thermodynamic properties of polychlorinated pyrenes
โ Scribed by Zeng, Xiaolan; Yu, Yongsheng
- Book ID
- 120518468
- Publisher
- Elsevier
- Year
- 2013
- Tongue
- English
- Weight
- 391 KB
- Volume
- 1013
- Category
- Article
- ISSN
- 2210-271X
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Ab initio complete active space self-consistent field (CASSCF) followed by configuration interaction computations that included up to 530000 configurations are carried out on YC 2. Dissociation and atomization energies for the theoretically determined structure agree with the experimental studies of
## Abstract To search for the most stable form and understand the relationship between the structure and property of the adduct of chlorine trifluoride oxide and boron trifluoride, various isomeric structures were constructed and optimized with the first principle methods. The most stable structure