Vibrational spectral analysis, XRD-structure, computation, exo⇔endo isomerization and non-linear optical crystal of 5-((5-chloro-1H -indol-2-yl)methylene)-1,3-diethyl-2-thioxodihy-dropyrimidine-4,6 (1H ,5H )-dione

BMC Chemistry
Mezna Saleh AltowyanIsmail Warad

Abstract

This work deals with the synthesis and characterization of the novel 5-((5-chloro-1H-indol-2-yl)methylene)-1,3-diethyl-2-thioxodihydro-pyrimidine-4,6(1H,5H)-dione π-bridge (D-A-D) donor-acceptor-donor compound. Its exo-isomer structure has been proven by XRD-single-crystal analysis for the first time. The IR, UV-Vis., MS, CHN-, 1H and 13C NMR analysis were also carried out. The DFT-optimized structural-parameters were matched with the XRD-crystallographic data. The experimental-XRD-interactions in the lattice were compared to the computed Hirshfeld analysis (HSA), MEP map and Mulliken charge population. The DFT/6-311G(d) calculations like IR/B3LYP, TD-SCF, HOMO-LUMO, GRD and GIAO-NMR have been compared to their corresponding experimental parameters. Non-linear optical (NLO) crystal theoretical-analysis was carried out then compared to urea reference. The compound thermal activity was evaluated in an open-atmosphere by TG/DTG analysis.

References

Feb 24, 2006·Nature Reviews. Cancer·Cornelia M UlrichJohn D Potter
Apr 6, 2006·The AAPS Journal·Stephen R Johnson, Weifan Zheng
Mar 12, 2008·Bioorganic & Medicinal Chemistry Letters·Geraldine C HarrimanMichael J Briskin
Jul 3, 2010·European Journal of Medicinal Chemistry·J S BiradarR Parveen
Jun 21, 2011·Bioorganic & Medicinal Chemistry Letters·S Vijaya LaxmiB Rajitha
Dec 19, 2012·Bioorganic & Medicinal Chemistry Letters·Jun WangJohn F Gilmer

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Methods Mentioned

BETA
X-ray
NMR

Software Mentioned

Gaussian
ORTEP
SHELXS
CRYSTAL EXPLORER
97
LAB
QTS2
GIAO
ACD

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