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Quantum Chemistry

Esters of 1-coumarinylbenzylphosphonic acid-IR-spectroscopic and theoretical elucidation.

PubMed

Authors: Nikolova RD, Zareva S, Ilieva E, Kolev T, Koleva B

Year

2009

Paper ID

12531

Status

Peer-reviewed

Abstract Read

~2 min

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Abstract

The IR-spectroscopic properties of three esters of 1-coumarinylbenzylphosphonic acid are elucidated both in solution and in solid-state. Linear-polarized IR-spectroscopy of oriented colloid suspensions in nematic host is used for experimental IR-characteristic band assignment in solid-state. Theoretical quantum chemical DFT calculations at B3LYP level of theory and 6-31++G** basis set are carried. Theoretical electronic structure and vibrational properties of compounds studied are discussed.

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The IR-spectroscopic properties of three esters of 1-coumarinylbenzylphosphonic acid are elucidated both in solution and in solid-state.

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References & Citation Signals

[1] DOI https://doi.org/10.1016/j.saa.2008.09.028 [2] Publisher https://pubmed.ncbi.nlm.nih.gov/19036630/

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