Repozytorium
Wyszukaj
Kolekcje
Inne
Experimental and computational study of the HXel···HY complexes (Y=Br and I).
Autorzy
Rok wydania
2013
Czasopismo
Numer woluminu
138
Strony
104314/1-104314/10
DOI
10.1063/1.4794309
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The complexes of HXeI with hydrogen halides HY (Y = Br and I) are studied computationally and experimentally in a xenon matrix. The calculations at the CCSD(T)/def2-TZVPPD level of theory predict several energy minima for the HXeI⋯HY complexes with interaction energies from −4.69 to −0.23 kcal mol−1. We have identified three bands of the HXeI⋯HI complexes in the H−Xe stretching region with the monomer-to-complex blue shifts from +37 to +96 cm−1, and three bands of the HXeI⋯HBr complexes with blue shifts from +88 to +157 cm−1. The structural assignments are done on the basis of the strong H−Xe and HY stretching bands and the decomposition rates upon broadband IR irradiation. The experimental bands with larger shifts are assigned to the most stable structures of the HXeI⋯HY complexes with the Y−H⋯I hydrogen bond.I.
Adres publiczny
http://dx.doi.org/10.1063/1.4794309
Strona internetowa wydawcy
Podobne publikacje
Matrix-isolation and computational study of the HXeY…H2O complexes ( Y = Cl, Br, and I).
Tsuge Masashi, Berski Sławomir, Räsänen Markku, Latajka Zdzisław, Khriachtchev Leonid
Diastereoselective synthesis of tetraalkyl (R,R)-1,2-cyclohexylene-diamino-di-phosphonates bearing thiophene, furan and pyrrole moieties. Computational and experimental study on their formation.
Chrostowska Anna, Darrigan Clovis, Khayar Said, Baylère Patric, Lewkowski Jarosław, Krzyczmonik Anna, Tokarz Paweł, Ślepokura Katarzyna, Lis Tadeusz
Structural property investgations of 1-[2-(2-methoxyphenyl)ethyl]piperidinium chloride: an experimental and computational study.
Kołodziejczak Jerzy, Jezierska Aneta, Panek Jarosław J., De Borggraeve W. M., Kochel Andrzej, Jose R. A., Koll Aleksander
