Hyperpolarizabilities of hydrogen-bonded complexes of phenol derivatives with ammonia: PM3 and ab initio studies |
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| Authors: | Zdzis&#x aw Latajka, Grzegorz Gajewski, Austin J. Barnes,Henryk Ratajczak |
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| Affiliation: | aFaculty of Chemistry, University of Wrocław, ul. F. Joliot-Curie 14, 50-383 Wrocław, Poland;bInstitute for Materials Research, University of Salford, Salford M5 4WT, UK |
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| Abstract: | Polarizability and first hyperpolarizability values of the hydrogen-bonded complexes formed by nitrosubstituted phenols with ammonia have been calculated using PM3 and ab initio (STO-3G) methods. It has been shown that enhancement of the polarizability (Δα) as well as the first hyperpolarizability (Δβ) of the complex arises from the hydrogen bond interaction between the phenol derivative and ammonia. |
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| Keywords: | NLO Hyperpolarizabilities Hydrogen bond Ab initio PM3 |
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