1-Bromoadamantane - NIST Chemistry WebBook
Bazyleva, Ala B.; Blokhin, Andrey V.; Kabo, Gennady J.; Kabo, Andrey G.; Paulechka, Yauheni U., Thermodynamic properties of 1-bromoadamantane in the condensed state and molecular disorder in its crystals, The Journal of Chemical Thermodynamics, 2005, 37, 7, 643-657, https://doi.org/10.1016/j.jct.2004.10.005.
Halogenation effects on the bridgehead position of the …
2023年10月16日 · HOMO-LUMO gap and excitation energy decreases with respect to electronegativity. Molecular polarizabilities and size of the σ-hole increases with the halogen size. Halogen substitution effects on the bridgehead positioned carbon of adamantane molecule portraits many significant characteristics for the adamantane halides.
基态与激发态的homo与lumo能级差相同么? - 知乎
总之姑且还是用ORCA 6.0.0 ，使用def2-tzvp作为基组，利用更改state-averaged CASSCF中各组态权重的方式进行了一下几何优化。 具体而言，是利用上述方法，在CASSCF(2, 2)下对单重态基态( S_{0} )、单重态第一激发态( S_{1} )和单重态第二激发态( S_{2} )分别进行了几何优化，并 ...
1-Bromoadamantane - Wikipedia
1-Bromoadamantane is the organobromine compound with the formula (CH 2) 6 (CH) 3 CBr. A colorless solid, the compound is a derivative of adamantane with a bromine atom at one of the four equivalent methine positions. Although of no commercial value, 1-bromoadamantane has often been employed for testing methodology.
Theoretical insights into the structural, relative stable, electronic ...
The ground state structures, average binding energies, dissociation energies, second order energy differences, HOMO–LUMO gaps, and average Mulliken charges of Pb n Au n (n = 2–12) clusters were calculated. The results revealing that the Pb n Au n (n = 4, 6, and 8) clusters are more relatively stable than their neighboring clusters.
Phase transitions in 1-bromoadamantane compared to 1-chloroadamantane ...
The elastic properties of 1-chloroadamantane and 1-Bromoadamantane in order–disorder and order–quasi-order phase transitions at temperatures in the range of 77–305 K and high pressures up to 1.1 GPa are studied by the ultrasonic method. The elastic moduli of halogenated adamantanes clearly indicate these tra
Thermodynamic properties of 1-bromoadamantane in the condensed state ...
2005年7月1日 · In the present work, we report the results of the heat-capacity measurements for 1-bromoadamantane in the condensed state between T = (6 and 430) K. The parameters of its solid-to-solid phase transitions and fusion are also presented.
Unraveling the molecular mechanisms of color ... - RSC Publishing
2019年2月6日 · The latter is determined by the S 0 → S 1 transition, which is essentially a single-configuration HOMO → LUMO transition (π → π*, accounting for ∼90% of the total oscillator strength). We also note the existence of a shoulder in the spectra predicted for the neutral and negative species at shorter wavelengths ( λ 500 nm) and ...
1-Bromoadamantane | C10H15Br - ChemSpider
ChemSpider record containing structure, synonyms, properties, vendors and database links for 1-Bromoadamantane, 768-90-1, adamantyl bromide
Thus, this reaction series encompasses several 1-bromoadamantane derivatives with alkyl substituents whose rate constants vary over a very small range, and only two compounds with electronegative groups.