Cooperative Hydrogen- and πH-Bonded Interactions Involving Water and the Ethylenic Double Bond

Autor:	M. Cecilia Yappert, Donald B. DuPré
Rok vydání:	2001
Předmět:	chemistry.chemical_classification Water dimer Double bond Binding energy Ab initio Photochemistry Bond order Propene chemistry.chemical_compound Crystallography chemistry Covalent bond Physical and Theoretical Chemistry Allyl alcohol
Zdroj:	The Journal of Physical Chemistry A. 106:567-574
ISSN:	1520-5215 1089-5639
DOI:	10.1021/jp013556x
Popis:	πH-bonded complexes of water and the water dimer with ethene, propene, trans-2-butene, and allyl alcohol were examined in structures calculated ab initio at MP2/6-311++G(2d,2p). Cooperative enhancement of πH and aH bonds is observed in the presence of hydroxy groups either from the second water or the alcohol. These interactions are analyzed in terms of structural changes, binding energies, normal-mode frequency shifts and intensity increases, and donor-acceptor charge transfers among local (natural bond) orbitals that nonadditively polarize participating bonds. The field effect of electron-releasing methyl groups attached to the double bond is also shown to strengthen the πH bond.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d4e1fc32e6bab7d138507fa578b6a460 https://doi.org/10.1021/jp013556x Zobrazit plný text záznamu