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

ABSTRACT: 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.

SUBMITTER: Patil R

PROVIDER: S-EPMC7848645 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature

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

Patil Rishikesh R Jadhav Mahesh M Salunke-Gawali Sunita S Lande Dipali N DN Gejji Shridhar P SP Chakravarty Debamitra D

Heliyon 20210128 1

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 ...[more]

PMID: 33553738

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