Thermochemical Properties and Structure of Phenol−(H2O)1-6 and Phenoxy−(H2O)1-4 by Density Functional Theory

Autor:	J. A. Martinho Simoes, Hermínio P. Diogo, B. J. Costa Cabral, Rita C. Guedes
Rok vydání:	2000
Předmět:	chemistry.chemical_compound Chemistry Computational chemistry Phenol Density functional theory Physical and Theoretical Chemistry
Zdroj:	The Journal of Physical Chemistry A. 104:6062-6068
ISSN:	1520-5215 1089-5639
DOI:	10.1021/jp0000580
Popis:	Structural, vibrational, and thermochemical properties of phenol−(H2O)1-6 and phenoxy radical−(H2O)1-4 complexes were calculated by using density functional theory. The insertion of a phenol molecu...
Databáze:	OpenAIRE
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