Spectroscopic studies and quantum chemical investigations of (3,4-dimethoxybenzylidene) propanedinitrile.

Ujval Gupta,Vinay Kumar,Vivek K Singh,Rajni Kant,Yugal Khajuria

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy（2015）

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摘要

•FTIR, UV–Vis spectroscopy and TG analysis have been carried out.•The molecular geometry and vibrational wave numbers have been studied.•Mulliken charges, natural atomic charges and thermodynamic properties have been calculated.•HOMO–LUMO analysis was performed.•The natural bond orbital calculation has been carried out.

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关键词

FTIR,UV–Vis,TGA,Density Functional Theory (DFT),VEDA,NBO

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