Analyzing the n ®p electronic transition of formaldehyde in water: a sequential Monte Carlo/time-dependent density functional theory

The n ®p * absorption transition of formaldehyde in water is analyzed using combined and sequential classical Monte Carlo (MC) simulations and quantum mechanics (QM) calculations. MC simulations generate the liquid solute-solvent structures for subsequent QM calculations. Using time-dependent densit...

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Bibliographic Details
Published inJournal of the Brazilian Chemical Society Vol. 19; no. 2; pp. 305 - 311
Main Authors Malaspina, Thaciana, Coutinho, Kaline, Canuto, Sylvio
Format Journal Article
LanguageEnglish
Published Sociedade Brasileira de Química 2008
Subjects
CHEMISTRY, MULTIDISCIPLINARY
sequential QM/MM
electronic transition
solvent effects
formaldehyde
TD-DFT
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Summary:The n ®p * absorption transition of formaldehyde in water is analyzed using combined and sequential classical Monte Carlo (MC) simulations and quantum mechanics (QM) calculations. MC simulations generate the liquid solute-solvent structures for subsequent QM calculations. Using time-dependent density functional theory in a localized set of gaussian basis functions (TD-DFT/6-311++G(d,p)) calculations are made on statistically relevant configurations to obtain the average solvatochromic shift. All results presented here use the electrostatic embedding of the solvent. The statistically converged average result obtained of 2300 cm-1 is compared to previous theoretical results available. Analysis is made of the effective dipole moment of the hydrogen-bonded shell and how it could be held responsible for the polarization of the solvent molecules in the outer solvation shells.
ISSN:0103-5053
1678-4790
0103-5053
DOI:10.1590/S0103-50532008000200017