Journal ArticleDOI
14N nuclear quadrupole resonance in the barbiturates
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TLDR
The 14N nuclear quadrupole resonance frequencies at 77 K were reported for several barbiturates in this paper, and the difference between charge densities in the π and various σ orbitals at the nitrogen site were obtained.About:
This article is published in Physics Letters A.The article was published on 1977-03-21. It has received 4 citations till now. The article focuses on the topics: Electric field gradient & Effective nuclear charge.read more
Citations
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Nuclear quadrupole resonance spectroscopy in studies of biologically active molecular systems--a review.
TL;DR: The information inferred from NQR study on local electron density distribution together with analysis of charge distribution, provides excellent means for determination of reactive sites and hence, can indicate possible promising directions to be followed in drugs design.
Journal ArticleDOI
Applications of nuclear quadrupole resonance spectroscopy in drug development.
TL;DR: This review covers different aspects of the use of NQR spectroscopy for drug development and analysis and illustrates the power and versatility of this method in the determination of impurities, polymorphic forms, the drug’s structure and conformation, characterization of the interactions between the drug and ligands, search for analogs and the drug's thermal stability.
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DFT outlook of solvent effect on function of nano bioorganic drugs
TL;DR: In this article, the physicochemical properties of β-carbolines have been explained in terms of the optimised structure of the solvated molecules at the B3LYP/6-311++G** level of theory within the Onsager self-consistent reaction field solvation model.
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Quantum study of DHA, DPA and EPA anticancer fatty acids for microscopic explanation of their biological functions
TL;DR: Theoretical and computational study on quantum properties of DHA/DPA/EPA molecules has been surveyed in this paper, where the obtained quantum parameters are hired to represent a comprehensive realization of how the quantumness of fatty acids can affect their biological functions.
References
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Journal ArticleDOI
The Pharmacological Basis of Therapeutics
Louis S. Goodman,Alfred Gilman +1 more
TL;DR: On pharmacology and the rational use of drugs, 42 authors share the herculean task of reviewing the flood of recent literature under single or dual authorship and each chapter offers a complete and up-to-date review.
Journal ArticleDOI
Determination of Electronic Structure of Molecules from Nuclear Quadrupole Effects
TL;DR: In this article, it was shown that this variation of electric field is usually simply related to the molecular electronic structure, being primarily dependent on the way in which valence electrons fill the lowest energy p-type orbits.
Journal ArticleDOI
Nuclear Quadrupole Resonance Spectroscopy
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Nuclear Quadrupole Resonance in Solid Diazines
Ellory Schempp,Philip J. Bray +1 more
TL;DR: In this article, the sp2 hybridization of the nitrogen σ bonding and lone-pair orbitals was analyzed for pyridazine, pyrazine, and pyrimidine.
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