2011
DOI: 10.1007/s00894-011-1271-5
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Conformational and stereoelectronic investigation of tryptamine. An AIM/NBO study

Abstract: atoms in molecules) and natural bond orbital (NBO) framework was performed. The study was enriched by a deep analysis of maps of molecular electrostatic potential (MEP) through a coordinated NBO/AIM analysis. The conformational preferences were explained by hyperconjugative interactions, which were revealed by NBO data. Because radical scavenging by indolic compounds is strongly modulated by their functional residues our study was related to similar analysis done previously on Indole and 1H-indole-3-acetic aci… Show more

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Cited by 7 publications
(18 citation statements)
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“…The conformers of TRA have been studied in detail in the gas phase through different experimental techniques. [16][17][18][19][20] The results obtained through theoretical analysis 21 are basically in agreement with the experimental observations. The analysis of the conformational space of TRA were further extended by theoretical studies considering solvent effects.…”
Section: Introductionsupporting
confidence: 77%
See 2 more Smart Citations
“…The conformers of TRA have been studied in detail in the gas phase through different experimental techniques. [16][17][18][19][20] The results obtained through theoretical analysis 21 are basically in agreement with the experimental observations. The analysis of the conformational space of TRA were further extended by theoretical studies considering solvent effects.…”
Section: Introductionsupporting
confidence: 77%
“…Hydroxyl is very reactive, with a half-life in the scale of nanoseconds . On the other hand, hydroperoxyl is less reactive and has a half-live in the scale of seconds . In addition, HOO • is a good model to understand the behavior of larger peroxyl radicals.…”
Section: Introductionmentioning
confidence: 99%
See 1 more Smart Citation
“…The performed calculation techniques (DFT, NBO, and AIM) are known to give useful results in terms of structure and dynamics of biological systems [26][27][28][29][30] and largely used to characterize the hydrogen bonded structure of aqueous solutions of organic compounds [31][32][33].…”
Section: Introductionmentioning
confidence: 99%
“…Electron density (q), the Laplacian of electron density (r 2 q), and ellipticity (e) are some of the main properties calculated in these points to characterize the interactions between the atoms. Quantities such as |V|/G, |k 1 |/k 3 [45][46][47] and the delocalization index (d A , B ) [48][49][50] also give some insight into the nature of chemical interactions. Finally, second-order saddle points, called ring critical points (RCP), are found inside the cyclic structures and their properties are also used to characterize the ring structures.…”
Section: Theoretical Backgroundmentioning
confidence: 99%