2007
DOI: 10.1134/s0036024407120096
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NMR shielding and a thermodynamic study of the effect of environmental exposure to petrochemical solvent on DPPC, an important component of lung surfactant

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Cited by 21 publications
(17 citation statements)
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“…First principles means that the integrals are done either using closed formulas or by doing the integrals numerically. The particular ab initio method that works best for calculating NMR properties 18,19 .…”
Section: Methods Of Computationsmentioning
confidence: 99%
“…First principles means that the integrals are done either using closed formulas or by doing the integrals numerically. The particular ab initio method that works best for calculating NMR properties 18,19 .…”
Section: Methods Of Computationsmentioning
confidence: 99%
“…We calculated 1 H and 13 C NMR chemical shifts of ImTPh using B3LYP/6-31G level within GIAO approach. Moreover was studied thermodynamic parameters of ImTPh using methods listed, and obtained the energy (DE), enthalpies (DH), Gibbs free energy (DG), entropies (S) and constant volume molar heat capacity (C v ) of derivatives 12 . Some electronic properties such as energy of the highest occupied molecular orbital (E HOMO ), energy of the lowest unoccupied molecular orbital (E LUMO ), energy gap (Eg; D) between LUMO and HOMO, atomic charges, dipole moment (µ) and Point group were determined.…”
Section: Theoretical Calculationsmentioning
confidence: 99%
“…The type attracting most attention is the single-wall CNT, which has a diameter deserving the name of "nanotube" of 0.4 to 2 nanometers [51][52][53][54][55][56][57][58][59][60][61][62][63][64][65][66][67][68][69] .…”
Section: Introductionmentioning
confidence: 99%