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  • The guanidine and maleic acid (1:1) complex. The additional theoretical and experimental studies.

The guanidine and maleic acid (1:1) complex. The additional theoretical and experimental studies.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (2012-01-24)
Marek Drozd, Damian Dudzic
ABSTRACT

On the basis of experimental literature data the theoretical studies for guanidinium and maleic acid complex with using DFT method are performed. In these studies the experimental X-ray data for two different forms of investigated crystal were used. During the geometry optimization process one equilibrium structure was found, only. According to this result the infrared spectrum for one theoretical molecule was calculated. On the basis of potential energy distribution (PED) analysis the clear-cut assignments of observed bands were performed. For the calculated molecule with energy minimum the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were obtained and graphically illustrated. The energy difference (GAP) between HOMO and LUMO was analyzed. Additionally, the nonlinear properties of this molecule were calculated. The α and β (first and second order) hyperpolarizability values are obtained. On the basis of these results the title crystal was classified as new second order NLO generator.

MATERIALS
Product Number
Brand
Product Description

Sigma-Aldrich
Maleic acid sodium salt, ~99%
Sigma-Aldrich
Maleic acid, ReagentPlus®, ≥99% (HPLC)
Sigma-Aldrich
Sodium maleate dibasic, purum p.a., anhydrous, ≥98.0% (NT)
Supelco
Maleic acid, Standard for quantitative NMR, TraceCERT®, Manufactured by: Sigma-Aldrich Production GmbH, Switzerland