Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Volume 820, Issue 1-3, Pages 7-11Publisher
ELSEVIER
DOI: 10.1016/j.theochem.2007.05.043
Keywords
tetrazole; tautomerism; DFT; solvent effect; PCM
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Computational calculations at B3LYP/6-31++G(d,p) level were employed in the study of the predominant tautomeric forms of I-H and 2-H tetrazole derivatives (5-NO2, 5-CF3, 5-F, 5-H, 5-NH2, 5-OH, 5-CH3) in the gas phase and solution using PCM model. For electron withdrawing derivatives in the gas phase and solution 2-H forms are more stable and dominant form. For electron releasing groups in the gas phase and solution with low dielectric constants the 2-H form is more stable but in solvents with high dielectric constants 1-H isomer is dominant form. In addition variation of dipole moments and charges on atoms in the solvents are studied. (C) 2007 Elsevier B.V. All rights reserved.
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