Molecular holographic QSPR analysis on the reactivity between glycine and ninhydrin analogues as latent fingerprints detector

성낙도; 김세곤; 장석찬; 조윤기; 황태연; 박성우

오늘 하루 그만보기

P-ISSN1225-0163
E-ISSN2288-8985
SCOPUS, ESCI, KCI

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P-ISSN 1225-0163
E-ISSN 2288-8985

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Vol.20, No.4

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Molecular holographic QSPR analysis on the reactivity between glycine and ninhydrin analogues as latent fingerprints detector

Analytical Science and Technology / Analytical Science and Technology, (P)1225-0163; (E)2288-8985

2007, v.20 no.4, pp.339-346

& (2007). Molecular holographic QSPR analysis on the reactivity between glycine and ninhydrin analogues as latent fingerprints detector. , 20(4), 339-346.

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Abstract

To search the ninhydrin derivatives that have high chromogenic and fluorogenic properties, molecular holographic quantitative structure property relationship (HQSPR) models on the reactivity between glycine and ninhydrin analogues as latent fingerprint detector were derived and investigated quantitatively. The ${\varepsilon}LUMO$ (e.v.) energy of ninhydrin molecule was an important factor to reactivity of ninhydrin. And, it is suggested that the nucleophilic reaction by orbital-controlled reaction from the frontier molecular orbital (FMO) interaction between glycine and ninhydrin derivatives was more superior than that of electrophilic reaction by charged controlled reaction. The analytical results in atomic contribution maps also shows that the reactivity of ninhydrin was increased by meta-substituents as strong electron withdrawing groups on the benzo ring. Therefore, it is sugested by HQSPR and QSPR model that the 5,6-dinitroninhydrin molecule would increase the reactivity as much as three times as compared to none substituted ninhydrin molecule.