List of Articles Coupling constant

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  1 - QSAR study of camptothecin derivatives as anticancer drugs using genetic algorithm and multiple linear regression analysis
  fatemeh shafiei Shahaboddin Mohebbi Tahereh Momeni Isfahani Mehdi Ahmadi Sabegh
  10.30495/jptc.2023.71661.1252
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  2 - Theoretical study of
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  stacking interactions in substituted-coronene||cyclooctatetraene complexes: A system without direct electrostatic effects of substituents
  Pouya Karimi
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  3 - Investigation of Jahn-Teller Effect in Distortion of OX2 (X=Cl. Br. I) Molecular System
  Reza Fazaeli Ali Esmaeili esmat Mohammadinasab
  Pseudo Jan-Teller effect is discussed as the one of the most factors in structural instability in OX2(X=Cl,Br,I) molecules. ِ Distortion from linear geometry is known as Pseudo-Jahn-Teller effect. This effect convert the high-symmetry structure to the low-symmetry. Effe More

  Pseudo Jan-Teller effect is discussed as the one of the most factors in structural instability in OX2(X=Cl,Br,I) molecules. ِ Distortion from linear geometry is known as Pseudo-Jahn-Teller effect. This effect convert the high-symmetry structure to the low-symmetry. Effective parameters in vibrational constant between [HOMO(-1) Πu to LUMO(Ʃg)] is investigated in linear geometry (D∞h) calculations in LC-wPBE/Def2-TZVPP، B3LYP/Def2-TZVPP and MP2/Def2-TZVPP level of theory generates structural parameters , corrected electronic energy, electronegativity and hardness.Mutual effect of [Lp(3)X to σ*(1)O-X] gives Stability Energy (E(2) ),vibrational coupling costant(Fij) and energy gap between above mentiond orbitals (Δ) .The interactions and effectiveness of these parameters with the structural parameters of the desired compounds were the focus of the study. Manuscript profile
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  4 - Synthesis and spectroscopic study of a new diamidophosphoester, (4-CH3-C6H4O)((CH3)2CHNH)2P(O)
  Fahimeh Sabbaghi Mehrdad Pourayoubi
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  5 - Spectroscopic study of diphenyl [(S)-(–)-1-phenylpropanamido]-phosphate: differences of diastereotopic groups
  Farnaz Eslami Mehrdad Pourayoubi Fahimeh Sabbaghi Sahar Baniyaghoob
  Abstract The synthesis and crystal structure of diphenyl [(S)-(–)-1-phenylpropanamido]-phosphate, (C6H5O)2P(O)[NH-(S)-(–)CH(C2H5)(C6H5)], was previously reported. Here, the spectroscopic features (1H-NMR, 13C{1H}-NMR, 31P{1H}-NMR and IR) are investigated. In the 1H-NMR More

  Abstract The synthesis and crystal structure of diphenyl [(S)-(–)-1-phenylpropanamido]-phosphate, (C6H5O)2P(O)[NH-(S)-(–)CH(C2H5)(C6H5)], was previously reported. Here, the spectroscopic features (1H-NMR, 13C{1H}-NMR, 31P{1H}-NMR and IR) are investigated. In the 1H-NMR and 13C{1H}-NMR spectra, the diastereotopic C6H5O groups show two sets of signals. Typically, in the 13C{1H}-NMR spectrum, the doublets at 151.08/151.20 ppm and 120.52/120.55 ppm, with 2JCP = 6.5/6.6 Hz for the first pair and 3JCP = 4.9/4.7 Hz for the second pair are associated to the diastereotopic ipso-C atoms and diastereotopic ortho-C atoms. In the 1H-NMR spectrum, the signals related to diastereotopic phenyl groups overlap with those of phenyl group of chiral amine. The ipso-carbon atom of chiral amine fragment appears a doublet signal at 144.85 ppm (3JCP = 2.7 Hz). The phosphorus signal (31P{1H}-NMR) appears at –0.49 ppm. in this work NMR and spectroscopic main part are going to be consider and proved because of the chiral importance in drug delivery. Keywords: Amidophosphodiester; IR; NMR; Phosphorus-carbon coupling constant Manuscript profile