A THEORETICAL STUDY OF HYDROGEN BOND STABILITY IN THE GROUND AND $n\pi^{\ast}$ EXCITED STATES OF DIAZINES

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1982

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Ohio State University

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We have studied the electronic structure and stability of hydrogen bonded complexes in the ground and electronic excited states of several nitrogen heterocycles. Use has been made of the PRDDO molecular orbital approximation, and HF has been used as the hydrogen bonder. It is found that in the case of pyrazine that both singly and doubly hydrogen bonded complexes are stable in the ground state, but that in the $n\pi^{\ast} {^{1}B_{3\nu}}$ state, the doubly hydrogen bonded complex is unstable with respect to the singly bonded species. This result is consistent with experiments utilizing fluorinated alcohols. Results for other azines will also be presented.

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