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Inne
A quantum chemical study of the 5-aminomethinimino-3-methylisoxazole-4-carboxylic acid phenylamides-A new lead structure in the immunosuppressing agents.
Autorzy
Rok wydania
1999
Czasopismo
Quantitative Structure-Activity Relationships
Numer woluminu
18
Strony
236-244
DOI
10.1016/S0009-2614(00)00716-8
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Infrared spectra of HCl-doped CO solutions have been studied at T∼140–90 K. First overtone and combination bands of the OC⋯HCl complex were revealed at the lowest temperature of the liquid solution. Ab initio calculations utilizing the 6-311++G(3df,3pd) basis set with electron correlation at the nth-order Møller–Plesset (MPn, n⩽4) levels of approximation predict minima for the CO⋯HCl and OC⋯HCl linear structures. Based on simplified treatment of anharmonic interactions between CO and HCl constituents, the model estimations of the dipole transition moments have been performed.
Adres publiczny
https://doi.org/10.1002/(SICI)1521-3838(199907)18:3<236::AID-QSAR236>3.0.CO;2-O
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