1H and 13C NMR chemical shifts of 2-n-alkylamino-naphthalene-1,4-diones

1H and 13C NMR chemical shifts of 2-n-alkylamino-naphthalene-1,4-diones

1H as well as 13C chemical shifts of 32 compounds of C (3) substituted 2-(n-alkylamino)-3R-naphthalene-1,4-dione (where n-alkyl: methyl, to octyl, R = H, Cl, Br, and CH3) are investigated through 1H, 13C, DEPT, gDQCOSY, and gHSQCAD NMR experiments and M06-2X/6-311++G (d,p) density functional theory...

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Veröffentlicht in:Heliyon 2021-01, Vol.7 (1), p.e06044-e06044, Article e06044
Hauptverfasser: Patil, Rishikesh, Jadhav, Mahesh, Salunke-Gawali, Sunita, Lande, Dipali N., Gejji, Shridhar P., Chakravarty, Debamitra
Format: Artikel
Sprache:eng
Schlagworte:
2D NMR
Aminonaphthoquinone
Chemical shift
Naphthoquinone
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Zusammenfassung:1H as well as 13C chemical shifts of 32 compounds of C (3) substituted 2-(n-alkylamino)-3R-naphthalene-1,4-dione (where n-alkyl: methyl, to octyl, R = H, Cl, Br, and CH3) are investigated through 1H, 13C, DEPT, gDQCOSY, and gHSQCAD NMR experiments and M06-2X/6-311++G (d,p) density functional theory are discussed. Single crystal X-ray structure of Br-3, as well as 18 different derivatives of naphthalene-1,4-diones, are revealed for its inter and intra-molecular hydrogen bonding interactions. Naphthoquinone; Aminonaphthoquinone; Chemical shift; 2D NMR.
ISSN:2405-8440
2405-8440
DOI:10.1016/j.heliyon.2021.e06044