Crystal and molecular structure of 4-carboxypiperidinium chloride (4-piperidinecarboxylic acid hydrochloride)

Szafran, M.; Komasa, Anna; Bartoszak-Adamska, Elżbieta

doi:10.1016/j.molstruc.2006.05.012

Cited by 454 publications

(113 citation statements)

References 10 publications

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“…The basis set 6-311G(d,p) augmented by "d" polarization function on heavy atom and "p" polarization function on hydrogen atoms were used for better description of polar bonds of molecules [14,15]. The UV-vis spectrum, electronic transitions, vertical excitation energies and oscillator strength were computed with time dependent DFT (TD-DFT) method [16,17].…”

Section: Computational Detailsmentioning

confidence: 99%

Conformational Stability, TGA, and Molecular Docking Investigations of p-Coumaric Acid with Special Relevance to Anti-Cancer and Antibacterial Activity

et al. 2017

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In this work an attempt is made to analysis of the possible different conformers of p-coumaric acid (PCA) by using density functional method. The total energy of four possible conformers were calculated by using B3LYP/6-311G(d,p) method. Computational result identifies that the most stable conformer of PCA is C2. The formation of inter-and intra-molecular hydrogen bonding between -OH and -COOH group gave the evidence for dimer formation for PCA molecule. The highest occupied-lowest unoccupied molecular orbital analysis shows that the negative electrostatic region situated over the -COOH group and positive electrostatic potential region are localized on ring system and all hydrogen. The PCA has been screened to anti-microbial activity and found to exhibit antibacterial effects. Molecular docking results suggest that PCA may exhibit inhibitory activity against lung cancer protein and may act as potential against lung cancer.

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Section: Computational Detailsmentioning

confidence: 99%

Conformational Stability, TGA, and Molecular Docking Investigations of p-Coumaric Acid with Special Relevance to Anti-Cancer and Antibacterial Activity

et al. 2017

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“…[62,63] Stabilization energy (E (2) ) associated as a result of electron delocalization between donor NBO (i) and acceptor NBO (j) is estimated by following equation:…”

Section: Natural Bond Order Analysis (Nbo)mentioning

confidence: 99%

Inclusion Complex Formation of β-Cyclodextrin with the Nonsteroidal Anti-inflammatory Drug Flufenamic Acid: Computational Study

Belhocine¹,

Bouhadiba²,

Rahim³

et al. 2018

MHC

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“…where qi is the donor orbital occupancy, ei and ej are diagonal elements and F (i, j) is the off diagonal NBO Fock matrix element [31,32]. The hyperconjugative s → s* interactions play a substantial role.…”

Section: Theoretical Calculationsmentioning

confidence: 99%

Synthesis, characterization and computational investigation of novel metalloporphyrazines containing 15-membered O2S2-donor macrocyclic moieties

Bayğu

Yıldız

Kara

et al. 2018

J. Porphyrins Phthalocyanines

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New metalloporphyrazines (MgPz, ZnPz) containing peripheral tetrasubstitutions derived from 7,8dihydro6H,14H,19Hdibenzo[bj] [1,12,5,8]dioxadithiacyclopentadecine16,17dicarbonitrile (6) have been synthesized by a multistep reaction sequence and characterized. Compound 6 has been prepared by the reaction of 1,3di(2bromomethyl phenoxy) propane (3) or 1,3di(2iodomethylphenoxy) propane (4) which were prepared via bromination or iodination of {2[3(2hydroxymethylphenoxy) propoxy]phenyl} methanol (2) and cis1,2dicyano1,2ethylenedithiolate (5). The novel magnesium porphyrazine was prepared by the cyclotetramerization reaction of 6 with magnesium butoxide. The onestep synthesis of porphyrazinato zinc complex has been achieved without a reaction sequence by using dicyano compound (6) and zinc butoxide. The prediction of the geometry optimization, normal mode frequencies, 1 H, 13 C NMR, UV absorption spectra, chemical shifts, electronic properties and NBO analysis of the compound were examined by using B3LYP method with a 631G(d, p) basis set. These novel compounds were characterized by a combination of elemental analysis, 1 H, 13 C NMR, FTIR, UVvis and MS spectral data. An Xray crystal structure of dicarbodinitrile compound (6) was also investigated.

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Crystal and molecular structure of 4-carboxypiperidinium chloride (4-piperidinecarboxylic acid hydrochloride)

Cited by 454 publications

References 10 publications

Conformational Stability, TGA, and Molecular Docking Investigations of p-Coumaric Acid with Special Relevance to Anti-Cancer and Antibacterial Activity

Conformational Stability, TGA, and Molecular Docking Investigations of p-Coumaric Acid with Special Relevance to Anti-Cancer and Antibacterial Activity

Inclusion Complex Formation of β-Cyclodextrin with the Nonsteroidal Anti-inflammatory Drug Flufenamic Acid: Computational Study

Synthesis, characterization and computational investigation of novel metalloporphyrazines containing 15-membered O2S2-donor macrocyclic moieties

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