Synthesis and reactions of 2, 5-dimethyl-4-(3?-hydroxy-3?-methyl-1?-butynyl)-4-piperidinol

Azerbaev, I. N.; Sarbaev, T. G.; Basymbekov, M. B.

doi:10.1007/bf00481028

Cited by 1 publication

(8 citation statements)

References 1 publication

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“…QM calculations based on DFT were performed using the Car-Parrinello Molecular Dynamics package (CPMD). An orthorhombic simulation box with a size of (a+8) 3 Å, where a is a length of the organic molecules (varying between 20-30 Å), was used. The pseudo-potentials were of the soft norm-conserving Troullier-Martins type, with a cut-off of 90 Ry.…”

Section: Methods Of Theoretical Calculationsmentioning

confidence: 99%

“…The difference in the charge can be explained by the influence of the cyclohexane/piperidine ring: carbon atoms located closer to the ring have more negative charge. On the other hand, the cyclohexane/piperidine ring also feels the influence of acetylene, hydroxy-and ether substitutes: charge values of sp 3 -hybridized carbon atoms inside ring differ depending on position of the atom and distance between the atom and the substitutes. Also one can see the common trend for all studied structures that sp 3 -hybridized carbon atoms closer to the triple bond have more negative charge, while the same type of carbon atoms located closer to the ethers radicals contain less negative charges.…”

Section: Structure (Bond Lengths and Angles)mentioning

confidence: 99%

“…On the other hand, the cyclohexane/piperidine ring also feels the influence of acetylene, hydroxy-and ether substitutes: charge values of sp 3 -hybridized carbon atoms inside ring differ depending on position of the atom and distance between the atom and the substitutes. Also one can see the common trend for all studied structures that sp 3 -hybridized carbon atoms closer to the triple bond have more negative charge, while the same type of carbon atoms located closer to the ethers radicals contain less negative charges. However, the sp 3 -hybridized carbon atom (atom 1 in Figure 3) connected both to the OH-group and acetylene-containing radical has strong positive charge, which is approximately twice more than the GAFF value.…”

Section: Structure (Bond Lengths and Angles)mentioning

confidence: 99%

“…Piperidine-containing compounds have shown great promise as plant growth stimulators [1][2][3][4][5] ( Figure 1). Nowadays in the world one out of eight people does not get enough food.…”

Section: Introductionmentioning

confidence: 99%

“…Piperidine-containing compounds have shown great promise as plant growth stimulators [1][2][3][4][5] (Fig 1).…”

Section: Introductionmentioning

confidence: 99%

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Experimental and density functional theory studies of the novel piperidine-containing acetylene glycols

Mirsakiyeva¹,

Botkina²,

Elgammal³

et al. 2016

Arkivoc

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Synthesis routes of novel piperidine-containing acetylenes are presented. The new molecules are expected to exhibit plant growth stimulation properties. In particular, the yield in a situation of drought is expected to increase. Our synthesis makes use of the Favorskii reaction between cyclohexanone/piperidone and triple-bond containing alcohols. The structures of the obtained molecules were determined using nuclear magnetic resonance (NMR). The electronic structure and geometries of the molecules were studied theoretically using first-principles calculations based on density functional theory. The calculated geometries agree very well with the experimentally determined ones, and also allow us to determine bond lengths, angles and charge distributions inside the molecules.

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Section: Methods Of Theoretical Calculationsmentioning

confidence: 99%

Section: Structure (Bond Lengths and Angles)mentioning

confidence: 99%

Section: Structure (Bond Lengths and Angles)mentioning

confidence: 99%

“…Piperidine-containing compounds have shown great promise as plant growth stimulators [1][2][3][4][5] ( Figure 1). Nowadays in the world one out of eight people does not get enough food.…”

Section: Introductionmentioning

confidence: 99%

“…Piperidine-containing compounds have shown great promise as plant growth stimulators [1][2][3][4][5] (Fig 1).…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Experimental and density functional theory studies of the novel piperidine-containing acetylene glycols

Mirsakiyeva¹,

Botkina²,

Elgammal³

et al. 2016

Arkivoc

View full text Add to dashboard Cite

show abstract

Synthesis and reactions of 2, 5-dimethyl-4-(3?-hydroxy-3?-methyl-1?-butynyl)-4-piperidinol

Cited by 1 publication

References 1 publication

Experimental and density functional theory studies of the novel piperidine-containing acetylene glycols

Experimental and density functional theory studies of the novel piperidine-containing acetylene glycols

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