Gaussian-based computations in molecular science

Jalbout, Abraham F.; Nazari, Fariba; Türker, Lemi

doi:10.1016/s0166-1280(03)00347-6

Cited by 55 publications

(48 citation statements)

References 262 publications

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“…As we can see the relative deviation is quite low and it serves as an example of the efficacy of the DFT methods in evaluating the physical properties of organic structures. 9 that AM1 and B3LYP give similar geometries, but rather different energies, as is apparent from the table. This is relevant since both methods are derived from semi-empiracle models, however, it is logical that the DFT method has electron correlation which exceeds AM1 in energetic computations.…”

Section: Dmentioning

confidence: 61%

“…Further information about these methods is available elsewhere. 8 Previously reported, 9 carbon shifts (in TMS) at the B3LYP/6-311+G(2d,2p) level are 182.4572 ppm, and the hydrogen shift (in TMS) are 31.6297 ppm. Figure 1 (based on the representative structures shown in Scheme 2) depict the optimized structures computed at the B3LYP/6-31G* level of theory.…”

Section: Dmentioning

confidence: 89%

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Structural and theoretical studies of 4,4'-[1,4-phenylene-bis-(azanediyl)]dipent-3-en-2-one: evidence of a π-delocalized keto-enamine

Benjelloun¹,

Akkurt²,

Yıldırım³

et al. 2008

Arkivoc

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In this work we present the synthesis of 4,4'-[1,4-phenylene-bis(azanediyl)]dipent-3-en-2-one. Evidence is proposed for the presence of various tautomers of this molecule which are complemented with theoretical density functional theory (DFT)-B3LYP/6-31G* calculations to characterize the potential energy surface of these species. The experimentally observed 3b isomer crystallizes as an orthorhombic Pbcn structure; a = 10.8412(10) Å, b = 8.9205(7)Å, c = 14.9949(13)Å, V = 1450.1(2) Å 3 , Z = 4 with a final R value is 0.038. From our X-Ray crystallographic analysis an intramolecular hydrogen N-H···O interaction is observed.

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Section: Dmentioning

confidence: 61%

Section: Dmentioning

confidence: 89%

Structural and theoretical studies of 4,4'-[1,4-phenylene-bis-(azanediyl)]dipent-3-en-2-one: evidence of a π-delocalized keto-enamine

Benjelloun¹,

Akkurt²,

Yıldırım³

et al. 2008

Arkivoc

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“…The fits were performed according to the equations implemented by the National Institute of Standards and Technology (NIST) [7]. These equations have been very good at predicting physical properties of various molecules, as we have tested in the past [6][7][8][9][10].…”

Section: Resultsmentioning

confidence: 99%

Synthesis, Physical Characterization, Antibacterial and Antifungal activities of a novel bis(3-((E)-1-(2-hydroxyphenyl)ethylideneamino)phenyl)methanone

Jalbout¹,

Jarrahpour

Brunel³

et al. 2006

Molbank

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Bis (3-((E)-1-(2-hydroxyphenyl) ethylideneamino) phenyl) methanone has been synthesized in this paper and its structure was confirmed by 1 H-NMR, 13C-NMR, IR and Mass spectra. Its AM1 and B3LYP/6-31G* calculations to characterize the physical properties of this molecule has been also presented. Finally, the antifungal and antibacterial activities of this derivative have been evaluated. IntroductionParticular attention has recently been paid to the synthesis and study of the diimino tetradentate Schiff bases and their complexes. This is due to their uses as biological models in understanding the structure of biomolecules and biological processes. The crucial role of Schiff bases in the biological function of bacteriorhodospin is proven. The retinal chromophore is bound covalently to the protein via a protonated Schiff base [1].Schiff-base ligands derived from 2-hydroxyacetophenone have been used as complexing agents [2]. In these ligands the electronic, steric and geometric effect of a methyl group on an imine carbon on asymmetric catalytic reactions can be investigated [3]. Salen type complexes are very well studied because this type of Schiff base ligands present suitable biometric properties that can mimic the structural feature of the active site [4].Based on these facts we decided to synthesize a new bis Schiff base derived from 2-hydroxyacetophenone.

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“…The coupling constant of H-3 and H-4 is 1.55 Hz which is consistent with this kind of stereochemistry. In addition, 13 C-NMR spectroscopic data of β-lactam 2 definitely showed the β-lactam carbonyl at 167.23. The mass spectrum showed the M and M+1 at 421 and 422 respectively.…”

Section: Methodsmentioning

confidence: 94%

Synthesis and Physical Characterization of 4-(anthracen-10-yl)-1-cyclohexyl-3-phenoxyazetidin-2-one as a New Trans 2-azetidinone

Jarrahpour

Nazari

Jalbout

2007

Molbank

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Gaussian-based computations in molecular science

Cited by 55 publications

References 262 publications

Structural and theoretical studies of 4,4'-[1,4-phenylene-bis-(azanediyl)]dipent-3-en-2-one: evidence of a π-delocalized keto-enamine

Structural and theoretical studies of 4,4'-[1,4-phenylene-bis-(azanediyl)]dipent-3-en-2-one: evidence of a π-delocalized keto-enamine

Synthesis, Physical Characterization, Antibacterial and Antifungal activities of a novel bis(3-((E)-1-(2-hydroxyphenyl)ethylideneamino)phenyl)methanone

Synthesis and Physical Characterization of 4-(anthracen-10-yl)-1-cyclohexyl-3-phenoxyazetidin-2-one as a New Trans 2-azetidinone

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