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Inne
Hyperpolarizabilities of some model hydrogen-bonded complexes: PM3 andab initio studies.
Autorzy
Rok wydania
2009
Czasopismo
Journal of Molecular Structure
Numer woluminu
928
Strony
121-124
DOI
10.1016/j.molstruc.2009.03.024
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The polarizability and first hyperpolarizability value of the F–H⋯NH3 hydrogen-bonded complex has been calculated using the ab initio method with different basis sets. In addition, the first hyperpolarizability values of the hydrogen-bonded complexes formed by nitrosubstituted phenols with trimethylamine have been calculated using PM3 and ab initio (STO-3G) methods. It has been shown that enhancement of the first hyperpolarizability (Δβ) of the complex arises from the hydrogen bond interaction between the phenol derivative and trimethylamine.
Słowa kluczowe
NLO, Hyperpolarizabilities, Hydrogen bond, Ab initio, PM3
Adres publiczny
https://doi.org/10.1016/j.molstruc.2009.03.024
Strona internetowa wydawcy
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